| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)[N+](=O)[O-])/C=C(\C(=O)N2CCCCCC2)/NC(=O)c3cccs3 |
| Molar mass | 399.12528 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45126 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.420793 |
| InChI | InChI=1/C20H21N3O4S/c24-19(18-9-6-12-28-18)21-17(20(25)22-10-3-1-2-4-11-22)14-15-7-5-8-16(13-15)23(26)27/h5-9,12-14H,1-4,10-11H2,(H,21,24)/b17-14+/f/h21H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1629.363568 |
| Input SMILES | O=C(/C(=C\c1cccc(c1)[N+](=O)[O-])/NC(=O)c1cccs1)N1CCCCCC1 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C20H21N3O4S/c24-19(18-9-6-12-28-18)21-17(20(25)22-10-3-1-2-4-11-22)14-15-7-5-8-16(13-15)23(26)27/h5-9,12-14H,1-4,10-11H2,(H,21,24)/b17-14+ |
| Total Energy | -1629.339773 |
| Entropy | 2.759182D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.338829 |
| Standard InChI Key | InChIKey=QHQLGTLGGAHKPM-SAPNQHFASA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]([CH]1)/C=C(/NC(=O)c2sccc2)C(=O)N3CCCCCC3 |
| SMILES | O=C(C1=[CH][CH]=[CH]S1)N/C(=C/[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])/[C]([N]1CCCCCC1)=O |
| Gibbs energy | -1629.421094 |
| Thermal correction to Energy | 0.444588 |
| Thermal correction to Enthalpy | 0.445532 |
| Thermal correction to Gibbs energy | 0.363268 |
