| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)[C@@H]2c3ccsc3CCN2C(=O)CN(CCCOC)C(=O)c4ccc(cc4)[N+](=O)[O-] |
| Molar mass | 507.18279 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94595 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.566197 |
| InChI | InChI=1/C27H31N3O5S/c1-19-4-6-20(7-5-19)26-23-13-17-36-24(23)12-15-29(26)25(31)18-28(14-3-16-35-2)27(32)21-8-10-22(11-9-21)30(33)34/h4-11,13,17,26,33-34H,3,12,14-16,18H2,1-2H3/t26-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1973.816748 |
| Input SMILES | COCCCN(C(=O)c1ccc(cc1)[N+](=O)[O-])CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C)ccs2 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H31N3O5S/c1-19-4-6-20(7-5-19)26-23-13-17-36-24(23)12-15-29(26)25(31)18-28(14-3-16-35-2)27(32)21-8-10-22(11-9-21)30(33)34/h4-11,13,17,26,33-34H,3,12,14-16,18H2,1-2H3/t26-/m1/s1 |
| Total Energy | -1973.784559 |
| Entropy | 3.509442D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1973.783615 |
| Standard InChI Key | InChIKey=ZWPZAEOHCUNEPA-AREMUKBSSA-N |
| Final Isomeric SMILES | COCCCN(CC(=O)N1CCc2sccc2[C@H]1c3ccc(C)cc3)C(=O)c4ccc(cc4)N(O)O |
| SMILES | COCCCN(C(=O)c1ccc(cc1)N(O)O)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C)ccs2 |
| Gibbs energy | -1973.888249 |
| Thermal correction to Energy | 0.598386 |
| Thermal correction to Enthalpy | 0.59933 |
| Thermal correction to Gibbs energy | 0.494695 |
