7h-purine
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 248.79 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 258.70 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 77.57 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 110.83 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 168.46 | J mol-1 K-1 |
| Rotational | 117.50 | J mol-1 K-1 |
| Vibrational | 45.54 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 331.50 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 275.74 | kJ mol-1 |
Molecular Orbitals
- 1 -420.02 eV View
- 2 -418.03 eV View
- 3 -417.75 eV View
- 4 -417.30 eV View
- 5 -303.04 eV View
- 6 -302.34 eV View
- 7 -302.32 eV View
- 8 -302.22 eV View
- 9 -302.19 eV View
- 10 -35.20 eV View
- 11 -33.53 eV View
- 12 -31.13 eV View
- 13 -29.86 eV View
- 14 -27.06 eV View
- 15 -23.04 eV View
- 16 -22.07 eV View
- 17 -21.30 eV View
- 18 -19.25 eV View
- 19 -17.72 eV View
- 20 -17.01 eV View
- 21 -15.99 eV View
- 22 -15.68 eV View
- 23 -14.95 eV View
- 24 -14.36 eV View
- 25 -12.98 eV View
- 26 -11.10 eV View
- 27 -10.73 eV View
- 28 -9.93 eV View
- 29 -8.63 eV View
- 30 -8.00 eV View
- 31 -7.85 eV View
- 32 5.20 eV View
- 33 6.51 eV View
- 34 8.64 eV View
- 35 12.61 eV View
- 36 14.24 eV View
- 37 15.14 eV View
- 38 16.24 eV View
- 39 16.42 eV View
- 40 16.93 eV View
- 41 18.06 eV View
- 42 18.81 eV View
- 43 20.70 eV View
- 44 22.15 eV View
- 45 23.20 eV View
- 46 23.87 eV View
- 47 25.08 eV View
- 48 27.76 eV View
- 49 28.84 eV View
Jmol._Canvas2D (JSmol) "jmol_orbitals"[x]
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 204.69 cm-1 View
- 2 219.51 cm-1 View
- 3 296.55 cm-1 View
- 4 416.25 cm-1 View
- 5 439.56 cm-1 View
- 6 526.22 cm-1 View
- 7 553.20 cm-1 View
- 8 569.42 cm-1 View
- 9 613.03 cm-1 View
- 10 765.68 cm-1 View
- 11 794.05 cm-1 View
- 12 845.87 cm-1 View
- 13 870.36 cm-1 View
- 14 887.59 cm-1 View
- 15 914.23 cm-1 View
- 16 950.12 cm-1 View
- 17 1028.98 cm-1 View
- 18 1049.51 cm-1 View
- 19 1091.71 cm-1 View
- 20 1159.20 cm-1 View
- 21 1184.21 cm-1 View
- 22 1306.01 cm-1 View
- 23 1344.92 cm-1 View
- 24 1381.92 cm-1 View
- 25 1457.17 cm-1 View
- 26 1586.53 cm-1 View
- 27 1624.23 cm-1 View
- 28 1721.30 cm-1 View
- 29 1758.63 cm-1 View
- 30 2986.99 cm-1 View
- 31 3040.56 cm-1 View
- 32 3045.77 cm-1 View
- 33 3459.49 cm-1 View
Jmol._Canvas2D (JSmol) "jmol_vib"[x]
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -35.76 | kJ mol-1 |
| Polar Solvation Energy | -49.91 | kJ mol-1 |
| Nonpolar Solvation Energy | 14.17 | kJ mol-1 |
| Surface Area | 107.45 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 7.34 | Debye |
Jmol._Canvas2D (JSmol) "jmol_solvation"[x]