| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)C[NH+](Cc3nnnn3C4CCCCC4)C[C@H]5CCCO5 |
| Molar mass | 451.28215 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16228 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.636441 |
| InChI | InChI=1/C25H35N6O2/c1-2-18-10-11-23-19(13-18)14-20(25(32)26-23)15-30(16-22-9-6-12-33-22)17-24-27-28-29-31(24)21-7-4-3-5-8-21/h10-11,13-14,21-22,30H,2-9,12,15-17H2,1H3,(H,26,32)/t22-/m1/s1/f/h26H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1442.667011 |
| Input SMILES | CCc1ccc2c(c1)cc(c(=O)[nH]2)C[NH+](Cc1nnnn1C1CCCCC1)C[C@H]1CCCO1 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C25H35N6O2/c1-2-18-10-11-23-19(13-18)14-20(25(32)26-23)15-30(16-22-9-6-12-33-22)17-24-27-28-29-31(24)21-7-4-3-5-8-21/h10-11,13-14,21-22,30H,2-9,12,15-17H2,1H3,(H,26,32)/t22-/m1/s1 |
| Total Energy | -1442.638518 |
| Entropy | 3.151333D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1442.637574 |
| Standard InChI Key | InChIKey=PCORXYFVQQSQJF-JOCHJYFZSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]2NC(=O)C(=C[C]2[CH]1)C[NH](C[C]3[N][N][N]N3C4CCCCC4)C[C@H]5CCCO5 |
| SMILES | CC[C]1[CH][CH][C]2[C]([CH]1)[CH]=C(C(=O)N2)C[NH](C[C]1[N][N][N][N@]1C1CCCCC1)C[C@H]1CCCO1 |
| Gibbs energy | -1442.731531 |
| Thermal correction to Energy | 0.664934 |
| Thermal correction to Enthalpy | 0.665878 |
| Thermal correction to Gibbs energy | 0.57192 |
