| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1C(=O)[C@H]2[C@@H]([NH2+][C@@]([C@@H]2C1=O)(Cc3ccc(cc3)[N+](=O)[O-])C(=O)[O-])c4cc(c(c(c4)C)O)C |
| Molar mass | 495.20055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7427 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.568159 |
| InChI | InChI=1/C26H32N3O7/c1-4-5-10-28-23(31)19-20(24(28)32)26(25(33)34,13-16-6-8-18(9-7-16)29(35)36)27-21(19)17-11-14(2)22(30)15(3)12-17/h6-9,11-12,19-21,30,35-36H,4-5,10,13,27H2,1-3H3,(H,33,34)/t19-,20+,21+,26-/m1/s1/f/h33H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1688.179806 |
| Input SMILES | CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@H]2c1cc(C)c(c(c1)C)O)(Cc1ccc(cc1)[N+](=O)[O-])C(=O)[O-] |
| Number of orbitals | 598 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C26H32N3O7/c1-4-5-10-28-23(31)19-20(24(28)32)26(25(33)34,13-16-6-8-18(9-7-16)29(35)36)27-21(19)17-11-14(2)22(30)15(3)12-17/h6-9,11-12,19-21,30,35-36H,4-5,10,13,27H2,1-3H3,(H,33,34)/t19-,20+,21+,26-/m1/s1 |
| Total Energy | -1688.14762 |
| Entropy | 3.407647D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1688.146675 |
| Standard InChI Key | InChIKey=PFXIIFQOBLEBJL-VSCPTIONSA-N |
| Final Isomeric SMILES | CCCCN1C(=O)[C@H]2[C@@H]([NH2][C@](Cc3ccc(cc3)N(O)O)([C@@H]2C1=O)C(O)=O)c4cc(C)c(O)c(C)c4 |
| SMILES | CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2][C@H]2c1cc(C)c(c(c1)C)O)(Cc1ccc(cc1)N(O)O)C(=O)O |
| Gibbs energy | -1688.248274 |
| Thermal correction to Energy | 0.600345 |
| Thermal correction to Enthalpy | 0.601289 |
| Thermal correction to Gibbs energy | 0.49969 |
