| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1NC(=O)C[NH+]2CC[C@@]3(CCCC[C@@H]3[C@H]2c4ccc5c(c4)OCO5)O)[N+](=O)[O-] |
| Molar mass | 454.19781 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.76719 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.547648 |
| InChI | InChI=1/C24H28N3O6/c28-22(25-17-5-7-18(8-6-17)27(30)31)14-26-12-11-24(29)10-2-1-3-19(24)23(26)16-4-9-20-21(13-16)33-15-32-20/h4-9,13,19,23,26,29H,1-3,10-12,14-15H2,(H,25,28)/t19-,23-,24-/m1/s1/f/h25H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1536.802948 |
| Input SMILES | O=C(Nc1ccc(cc1)[N+](=O)[O-])C[NH+]1CC[C@]2([C@@H]([C@H]1c1ccc3c(c1)OCO3)CCCC2)O |
| Number of orbitals | 551 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C24H28N3O6/c28-22(25-17-5-7-18(8-6-17)27(30)31)14-26-12-11-24(29)10-2-1-3-19(24)23(26)16-4-9-20-21(13-16)33-15-32-20/h4-9,13,19,23,26,29H,1-3,10-12,14-15H2,(H,25,28)/t19-,23-,24-/m1/s1 |
| Total Energy | -1536.776456 |
| Entropy | 2.967365D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1536.775512 |
| Standard InChI Key | InChIKey=WDMBOTUEKDDUOI-CTUHWIOQSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)NC(=O)C[NH]2CC[C@]3(O)CCCC[C@@H]3[C@H]2[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])C[NH]1CC[C@]2([C@@H]([C@H]1[C]1[CH][CH][C]3[C]([CH]1)OCO3)CCCC2)O |
| Gibbs energy | -1536.863984 |
| Thermal correction to Energy | 0.574141 |
| Thermal correction to Enthalpy | 0.575085 |
| Thermal correction to Gibbs energy | 0.486612 |
