| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1NC(=O)/C=C/c3cccc(c3)[N+](=O)[O-])C([NH2+]C(C2)(C)C)(C)C |
| Molar mass | 458.17497 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17507 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.529473 |
| InChI | InChI=1/C23H28N3O5S/c1-6-31-21(28)18-16-13-22(2,3)25-23(4,5)19(16)32-20(18)24-17(27)11-10-14-8-7-9-15(12-14)26(29)30/h7-12H,6,13,25H2,1-5H3,(H,24,27)/b11-10+/f/h24H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1821.634898 |
| Input SMILES | CCOC(=O)c1c(NC(=O)/C=C/c2cccc(c2)[N+](=O)[O-])sc2c1CC(C)(C)[NH2+]C2(C)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H28N3O5S/c1-6-31-21(28)18-16-13-22(2,3)25-23(4,5)19(16)32-20(18)24-17(27)11-10-14-8-7-9-15(12-14)26(29)30/h7-12H,6,13,25H2,1-5H3,(H,24,27)/b11-10+ |
| Total Energy | -1821.605221 |
| Entropy | 3.176287D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1821.604277 |
| Standard InChI Key | InChIKey=CGEZQPJMMDPSDW-ZHACJKMWSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)\C=C\[C]2[CH][CH][CH][C]([CH]2)N([O])[O])SC3=C1CC(C)(C)[NH2]C3(C)C |
| SMILES | CCOC(=O)[C]1[C](SC2=[C]1CC(C)(C)[NH2]C2(C)C)NC(=O)/C=C/[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -1821.698978 |
| Thermal correction to Energy | 0.55915 |
| Thermal correction to Enthalpy | 0.560094 |
| Thermal correction to Gibbs energy | 0.465393 |
