| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2n(c(=O)c1)C[C@@H]3C[C@H]2CN4[C@@H]3[C@@H](Cc5c4ccc(c5)[N+](=O)[O-])C(=O)[O-] |
| Molar mass | 380.12465 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8665 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.391105 |
| InChI | InChI=1/C20H18N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19H,6,8-10H2/t12-,13-,15+,19-/m0/s1 |
| Number of occupied orbitals | 100 |
| Energy at 0K | -1305.074106 |
| Input SMILES | [O-]C(=O)[C@@H]1Cc2cc(ccc2N2[C@H]1[C@H]1C[C@@H](C2)c2n(C1)c(=O)ccc2)[N+](=O)[O-] |
| Number of orbitals | 456 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C20H18N3O5/c24-18-3-1-2-16-12-6-13(10-21(16)18)19-15(20(25)26)8-11-7-14(23(27)28)4-5-17(11)22(19)9-12/h1-5,7,12-13,15,19H,6,8-10H2/t12-,13-,15+,19-/m0/s1 |
| Total Energy | -1305.054108 |
| Entropy | 2.393024D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1305.053164 |
| Standard InChI Key | InChIKey=VWKIGUSQZALBHH-AEVLCDIHSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@@H]1C[C]2[CH][C]([CH][CH][C]2N3C[C@@H]4C[C@@H](CN5C(=O)C=CC=C45)[C@@H]13)N([O])[O] |
| SMILES | [O][C]([O])[C@@H]1C[C]2[CH][C]([CH][CH][C]2[N@]2[C@H]1[C@H]1C[C@@H](C2)C2=[CH][CH]=[CH][C](=O)N2C1)[N]([O])[O] |
| Gibbs energy | -1305.124512 |
| Thermal correction to Energy | 0.411103 |
| Thermal correction to Enthalpy | 0.412048 |
| Thermal correction to Gibbs energy | 0.340699 |
