| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C(=O)[O-])Oc1ccccc1/C=C/2\C(=O)N(C(=S)S2)NC(=O)c3cccc(c3)[N+](=O)[O-] |
| Molar mass | 486.04297 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.28199 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.377912 |
| InChI | InChI=1/C21H17N3O7S2/c1-2-15(20(27)28)31-16-9-4-3-6-12(16)11-17-19(26)23(21(32)33-17)22-18(25)13-7-5-8-14(10-13)24(29)30/h3-11,15,32H,2H2,1H3,(H,22,25)/t15-/m1/s1/f/h22H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2286.497981 |
| Input SMILES | CC[C@H](C(=O)[O-])Oc1ccccc1/C=C\1/SC(=S)N(C1=O)NC(=O)c1cccc(c1)[N+](=O)[O-] |
| Number of orbitals | 535 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C21H17N3O7S2/c1-2-15(20(27)28)31-16-9-4-3-6-12(16)11-17-19(26)23(21(32)33-17)22-18(25)13-7-5-8-14(10-13)24(29)30/h3-11,15,32H,2H2,1H3,(H,22,25)/t15-/m1/s1 |
| Total Energy | -2286.469688 |
| Entropy | 3.174577D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2286.468744 |
| Standard InChI Key | InChIKey=ATWWLSUGCPZJIN-OAHLLOKOSA-N |
| Final Isomeric SMILES | CC[C@@H](O[C]1[CH][CH][CH][CH][C]1C=C2S[C](S)N(NC(=O)[C]3[CH][CH][CH][C]([CH]3)N([O])[O])C2=O)[C]([O])[O] |
| SMILES | CC[C@H]([C]([O])[O])O[C]1[CH][CH][CH][CH][C]1[CH]=C\1/S[C](S)N(C1=O)NC(=O)[C]1[CH][CH][CH][C]([CH]1)[N]([O])[O] |
| Gibbs energy | -2286.563394 |
| Thermal correction to Energy | 0.406205 |
| Thermal correction to Enthalpy | 0.407149 |
| Thermal correction to Gibbs energy | 0.312499 |
