| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C\2/C(=O)c3ccc(c(c3O2)C[NH+]4C[C@H]5C[C@@H](C4)c6cccc(=O)n6C5)O |
| Molar mass | 441.18143 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.69588 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.513903 |
| InChI | InChI=1/C27H25N2O4/c30-23-10-9-20-26(32)24(12-17-5-2-1-3-6-17)33-27(20)21(23)16-28-13-18-11-19(15-28)22-7-4-8-25(31)29(22)14-18/h1-10,12,18-19,28,30H,11,13-16H2/b24-12+/t18-,19+/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1444.65298 |
| Input SMILES | O=C1/C(=C/c2ccccc2)/Oc2c1ccc(c2C[NH+]1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O |
| Number of orbitals | 545 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C27H25N2O4/c30-23-10-9-20-26(32)24(12-17-5-2-1-3-6-17)33-27(20)21(23)16-28-13-18-11-19(15-28)22-7-4-8-25(31)29(22)14-18/h1-10,12,18-19,28,30H,11,13-16H2/b24-12+/t18-,19+/m1/s1 |
| Total Energy | -1444.628562 |
| Entropy | 2.761697D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1444.627618 |
| Standard InChI Key | InChIKey=CCMWYNWBUUYZNR-OOKPCXOCSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][C]2[C](O\C(=C\[C]3[CH][CH][CH][CH][CH]3)C2=O)[C]1C[NH]4C[C@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5 |
| SMILES | O=[C]1[CH]=[CH][CH]=C2N1C[C@H]1C[NH](C[C@@H]2C1)C[C]1[C]([CH][CH][C]2[C]1O/C(=C/[C]1[CH][CH][CH][CH][CH]1)/C2=O)O |
| Gibbs energy | -1444.709958 |
| Thermal correction to Energy | 0.538321 |
| Thermal correction to Enthalpy | 0.539266 |
| Thermal correction to Gibbs energy | 0.456925 |
