| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1CNC(=O)[C@@H]2C[C@H](C[NH+]2C3Cc4ccccc4C3)Sc5[nH]c6ccccc6n5 |
| Molar mass | 499.21677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.20175 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.602283 |
| InChI | InChI=1/C29H33N4O2S/c1-35-27-13-7-4-10-21(27)17-30-28(34)26-16-23(36-29-31-24-11-5-6-12-25(24)32-29)18-33(26)22-14-19-8-2-3-9-20(19)15-22/h2-13,22-23,26,29,31-33H,14-18H2,1H3,(H,30,34)/t23-,26+/m1/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1880.507214 |
| Input SMILES | COc1ccccc1CNC(=O)[C@@H]1C[C@H](C[NH+]1C1Cc2c(C1)cccc2)Sc1nc2c([nH]1)cccc2 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C29H33N4O2S/c1-35-27-13-7-4-10-21(27)17-30-28(34)26-16-23(36-29-31-24-11-5-6-12-25(24)32-29)18-33(26)22-14-19-8-2-3-9-20(19)15-22/h2-13,22-23,26,29,31-33H,14-18H2,1H3,(H,30,34)/t23-,26+/m1/s1 |
| Total Energy | -1880.477913 |
| Entropy | 3.268590D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1880.476969 |
| Standard InChI Key | InChIKey=RXBQFFWJHPIHCI-BVAGGSTKSA-N |
| Final Isomeric SMILES | COc1ccccc1CNC(=O)[C@@H]2C[C@H](C[NH]2C3Cc4ccccc4C3)SC5Nc6ccccc6N5 |
| SMILES | COc1ccccc1CNC(=O)[C@@H]1C[C@H](C[N@H]1C1Cc2c(C1)cccc2)SC1Nc2c(N1)cccc2 |
| Gibbs energy | -1880.574422 |
| Thermal correction to Energy | 0.631584 |
| Thermal correction to Enthalpy | 0.632528 |
| Thermal correction to Gibbs energy | 0.535076 |
