| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)c3c([nH]2)[C@H](N4[C@@H](C3)C(=O)N(CC4=O)CC[NH+]5CCOCC5)c6cccc(c6)[N+](=O)[O-] |
| Molar mass | 490.20904 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.7533 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.569714 |
| InChI | InChI=1/C26H32N5O5/c32-23-16-29(9-8-28-10-12-36-13-11-28)26(33)22-15-20-19-6-1-2-7-21(19)27-24(20)25(30(22)23)17-4-3-5-18(14-17)31(34)35/h1-7,14,22,25-28,33-35H,8-13,15-16H2/t22-,25+,26+/m0/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1646.584945 |
| Input SMILES | O=C1CN(CC[NH+]2CCOCC2)C(=O)[C@H]2N1[C@H](c1cccc(c1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H32N5O5/c32-23-16-29(9-8-28-10-12-36-13-11-28)26(33)22-15-20-19-6-1-2-7-21(19)27-24(20)25(30(22)23)17-4-3-5-18(14-17)31(34)35/h1-7,14,22,25-28,33-35H,8-13,15-16H2/t22-,25+,26+/m0/s1 |
| Total Energy | -1646.556893 |
| Entropy | 3.099312D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1646.555949 |
| Standard InChI Key | InChIKey=OOBKMCWHNCMXML-HDYLNDSGSA-N |
| Final Isomeric SMILES | O[C@@H]1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](N2C(=O)CN1CC[NH]5CCOCC5)c6cccc(c6)N(O)O |
| SMILES | ON(c1cccc(c1)[C@H]1N2C(=O)CN([C@@H]([C@@H]2Cc2c1[nH]c1c2cccc1)O)CC[NH]1CCOCC1)O |
| Gibbs energy | -1646.648355 |
| Thermal correction to Energy | 0.597766 |
| Thermal correction to Enthalpy | 0.598711 |
| Thermal correction to Gibbs energy | 0.506304 |
