| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN1[C@H](C(=C([C@@H]1NC(=O)c2ccccc2Cl)C3[NH+]=c4ccccc4=[NH+]3)C)C |
| Molar mass | 410.18734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.51218 |
| Number of basis functions | 493 |
| Zero Point Vibrational Energy | 0.504744 |
| InChI | InChI=1/C23H27ClN4O/c1-4-13-28-15(3)14(2)20(21-25-18-11-7-8-12-19(18)26-21)22(28)27-23(29)16-9-5-6-10-17(16)24/h5-12,15,21-22,25-26H,4,13H2,1-3H3,(H,27,29)/t15-,22+/m0/s1/f/h27H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1637.770968 |
| Input SMILES | CCCN1[C@@H](C)C(=C([C@@H]1NC(=O)c1ccccc1Cl)C1[NH+]=c2c(=[NH+]1)cccc2)C |
| Number of orbitals | 493 |
| Number of virtual orbitals | 385 |
| Standard InChI | InChI=1S/C23H27ClN4O/c1-4-13-28-15(3)14(2)20(21-25-18-11-7-8-12-19(18)26-21)22(28)27-23(29)16-9-5-6-10-17(16)24/h5-12,15,21-22,25-26H,4,13H2,1-3H3,(H,27,29)/t15-,22+/m0/s1 |
| Total Energy | -1637.745501 |
| Entropy | 2.776656D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1637.744557 |
| Standard InChI Key | InChIKey=GHKKSGOYIJJYOB-OYHNWAKOSA-N |
| Final Isomeric SMILES | CCCN1[C@@H](C)C(=C(C2N[C]3C=CC=C[C]3N2)[C@@H]1N[C]([O])[C]4[CH][CH][CH][CH][C]4Cl)C |
| SMILES | CCCN1[C@@H](C)C(=C([C@@H]1[NH][C]([O])[C]1[CH][CH][CH][CH][C]1Cl)[C@@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]1)C |
| Gibbs energy | -1637.827343 |
| Thermal correction to Energy | 0.530212 |
| Thermal correction to Enthalpy | 0.531156 |
| Thermal correction to Gibbs energy | 0.44837 |
