| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)c1ccc2c(c1)[C@H]3C=CC[C@@H]3[C@@H](N2)c4cccc(c4)[N+](=O)[O-] |
| Molar mass | 391.18959 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56037 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.479982 |
| InChI | InChI=1/C23H25N3O3/c1-23(2,3)25-22(27)15-10-11-20-19(13-15)17-8-5-9-18(17)21(24-20)14-6-4-7-16(12-14)26(28)29/h4-8,10-13,17-18,21,24H,9H2,1-3H3,(H,25,27)/t17-,18-,21-/m0/s1/f/h25H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1272.87554 |
| Input SMILES | O=C(c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](N2)c1cccc(c1)[N+](=O)[O-])NC(C)(C)C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C23H25N3O3/c1-23(2,3)25-22(27)15-10-11-20-19(13-15)17-8-5-9-18(17)21(24-20)14-6-4-7-16(12-14)26(28)29/h4-8,10-13,17-18,21,24H,9H2,1-3H3,(H,25,27)/t17-,18-,21-/m0/s1 |
| Total Energy | -1272.851461 |
| Entropy | 2.721415D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1272.850517 |
| Standard InChI Key | InChIKey=QUPNMGYYDOMTNO-WFXMLNOXSA-N |
| Final Isomeric SMILES | CC(C)(C)NC(=O)[C]1[CH][CH][C]2N[C@@H]([C]3[CH][CH][CH][C]([CH]3)N([O])[O])[C@H]4CC=C[C@@H]4[C]2[CH]1 |
| SMILES | O=C([C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@@H]1[C@@H](N2)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])NC(C)(C)C |
| Gibbs energy | -1272.931656 |
| Thermal correction to Energy | 0.504061 |
| Thermal correction to Enthalpy | 0.505005 |
| Thermal correction to Gibbs energy | 0.423866 |
