| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)[C@@H]1CC[C@@H]([NH+](C1)CC(=O)Nc2ccc(c(c2)[N+](=O)[O-])C)C |
| Molar mass | 391.23453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30515 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.549442 |
| InChI | InChI=1/C20H31N4O4/c1-4-5-10-21-20(26)16-8-7-15(3)23(12-16)13-19(25)22-17-9-6-14(2)18(11-17)24(27)28/h6,9,11,15-16,23H,4-5,7-8,10,12-13H2,1-3H3,(H,21,26)(H,22,25)/t15-,16+/m0/s1/f/h21-22H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1291.854522 |
| Input SMILES | CCCCNC(=O)[C@@H]1CC[C@@H]([NH+](C1)CC(=O)Nc1ccc(c(c1)[N+](=O)[O-])C)C |
| Number of orbitals | 482 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C20H31N4O4/c1-4-5-10-21-20(26)16-8-7-15(3)23(12-16)13-19(25)22-17-9-6-14(2)18(11-17)24(27)28/h6,9,11,15-16,23H,4-5,7-8,10,12-13H2,1-3H3,(H,21,26)(H,22,25)/t15-,16+/m0/s1 |
| Total Energy | -1291.82745 |
| Entropy | 3.062888D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1291.826506 |
| Standard InChI Key | InChIKey=JLNQKSRCNSZVKE-JKSUJKDBSA-N |
| Final Isomeric SMILES | CCCCN[C]([O])[C@@H]1CC[C@H](C)[NH](C1)CC(=O)N[C]2[CH][CH][C](C)[C]([CH]2)N([O])[O] |
| SMILES | CCCC[NH][C]([O])[C@@H]1CC[C@@H]([NH](C1)CC(=O)N[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])C)C |
| Gibbs energy | -1291.917826 |
| Thermal correction to Energy | 0.576514 |
| Thermal correction to Enthalpy | 0.577458 |
| Thermal correction to Gibbs energy | 0.486138 |
