| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(ccc1N2C(=O)[C@@H]3[C@@H]4CCC[NH+]4[C@]5([C@@H]3C2=O)c6ccccc6NC5=O)[N+](=O)[O-] |
| Molar mass | 433.1512 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.84964 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.454763 |
| InChI | InChI=1/C23H21N4O5/c1-12-11-13(27(31)32)8-9-16(12)26-20(28)18-17-7-4-10-25(17)23(19(18)21(26)29)14-5-2-3-6-15(14)24-22(23)30/h2-3,5-6,8-9,11,17-19,25H,4,7,10H2,1H3,(H,24,30)/t17-,18+,19-,23-/m0/s1/f/h24H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1474.586129 |
| Input SMILES | Cc1cc(ccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1([NH+]3[C@H]2CCC3)C(=O)Nc2c1cccc2)[N+](=O)[O-] |
| Number of orbitals | 522 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C23H21N4O5/c1-12-11-13(27(31)32)8-9-16(12)26-20(28)18-17-7-4-10-25(17)23(19(18)21(26)29)14-5-2-3-6-15(14)24-22(23)30/h2-3,5-6,8-9,11,17-19,25H,4,7,10H2,1H3,(H,24,30)/t17-,18+,19-,23-/m0/s1 |
| Total Energy | -1474.56213 |
| Entropy | 2.711454D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1474.561186 |
| Standard InChI Key | InChIKey=OQOLHBFYMCRZCD-YWNPBTLJSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][CH][C]1N2C(=O)[C@@H]3[C@@H]4CCC[NH]4[C@@]5([C]6[CH][CH][CH][CH][C]6NC5=O)[C@@H]3C2=O)N([O])[O] |
| SMILES | C[C]1[CH][C]([CH][CH][C]1N1C(=O)[C@H]2[C@@H](C1=O)[C@]1([N@@H]3[C@H]2CCC3)C(=O)N[C]2[C]1[CH][CH][CH][CH]2)[N]([O])[O] |
| Gibbs energy | -1474.642028 |
| Thermal correction to Energy | 0.478762 |
| Thermal correction to Enthalpy | 0.479706 |
| Thermal correction to Gibbs energy | 0.398864 |
