| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cccc1/N=C/c2cc(cc(c2[O-])[N+](=O)[O-])Cl)c3nc4ccccc4s3 |
| Molar mass | 422.03662 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.28634 |
| Number of basis functions | 469 |
| Zero Point Vibrational Energy | 0.320499 |
| InChI | InChI=1/C21H13ClN3O3S/c1-12-15(21-24-17-6-2-3-8-19(17)29-21)5-4-7-16(12)23-11-13-9-14(22)10-18(20(13)26)25(27)28/h2-11H,1H3 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2047.327819 |
| Input SMILES | Clc1cc(/C=N/c2cccc(c2C)c2nc3c(s2)cccc3)c(c(c1)[N+](=O)[O-])[O-] |
| Number of orbitals | 469 |
| Number of virtual orbitals | 360 |
| Standard InChI | InChI=1S/C21H13ClN3O3S/c1-12-15(21-24-17-6-2-3-8-19(17)29-21)5-4-7-16(12)23-11-13-9-14(22)10-18(20(13)26)25(27)28/h2-11H,1H3 |
| Total Energy | -2047.304863 |
| Entropy | 2.724568D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2047.303918 |
| Standard InChI Key | InChIKey=YWQWQTZUKRLZGD-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[C]([CH][CH][CH][C]1C2=N[C]3[CH][CH][CH][CH][C]3S2)N=C[C]4[CH][C](Cl)[CH][C](N([O])[O])C4=O |
| SMILES | Cl[C]1[CH][C](/C=N/[C]2[CH][CH][CH][C]([C]2C)C2=N[C]3[C]([CH][CH][CH][CH]3)S2)C(=O)[C]([CH]1)[N]([O])[O] |
| Gibbs energy | -2047.385151 |
| Thermal correction to Energy | 0.343455 |
| Thermal correction to Enthalpy | 0.344399 |
| Thermal correction to Gibbs energy | 0.263166 |
