| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1/C=C/2\C(=O)N(C(=O)S2)CCNC(=O)c3ccc(c(c3)[N+](=O)[O-])NC4CC4)Cl |
| Molar mass | 486.07647 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.92527 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.420659 |
| InChI | InChI=1/C22H19ClN4O5S/c23-15-4-1-13(2-5-15)11-19-21(29)26(22(30)33-19)10-9-24-20(28)14-3-8-17(25-16-6-7-16)18(12-14)27(31)32/h1-5,8,11-12,16,25H,6-7,9-10H2,(H,24,28)/b19-11+/f/h24H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2292.741898 |
| Input SMILES | Clc1ccc(cc1)/C=C\1/SC(=O)N(C1=O)CCNC(=O)c1ccc(c(c1)[N+](=O)[O-])NC1CC1 |
| Number of orbitals | 541 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C22H19ClN4O5S/c23-15-4-1-13(2-5-15)11-19-21(29)26(22(30)33-19)10-9-24-20(28)14-3-8-17(25-16-6-7-16)18(12-14)27(31)32/h1-5,8,11-12,16,25H,6-7,9-10H2,(H,24,28)/b19-11+ |
| Total Energy | -2292.713542 |
| Entropy | 3.235217D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2292.712598 |
| Standard InChI Key | InChIKey=TVJULNJDMBLJLE-YBFXNURJSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C]([CH][CH][C]1NC2CC2)C(=O)NCCN3C(=O)S/C(=C/[C]4[CH][CH][C](Cl)[CH][CH]4)C3=O |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)/C=C\1/SC(=O)N(C1=O)CCNC(=O)[C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])NC1CC1 |
| Gibbs energy | -2292.809056 |
| Thermal correction to Energy | 0.449015 |
| Thermal correction to Enthalpy | 0.449959 |
| Thermal correction to Gibbs energy | 0.353502 |
