| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1CSc2nc(c(c(n2)[O-])CCSCC(C)C)C)[N+](=O)[O-] |
| Molar mass | 406.12591 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.20906 |
| Number of basis functions | 461 |
| Zero Point Vibrational Energy | 0.439285 |
| InChI | InChI=1/C19H24N3O3S2/c1-12(2)10-26-8-7-17-14(4)20-19(21-18(17)23)27-11-15-9-16(22(24)25)6-5-13(15)3/h5-6,9,12H,7-8,10-11H2,1-4H3 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1915.945038 |
| Input SMILES | CC(CSCCc1c([O-])nc(nc1C)SCc1cc(ccc1C)[N+](=O)[O-])C |
| Number of orbitals | 461 |
| Number of virtual orbitals | 353 |
| Standard InChI | InChI=1S/C19H24N3O3S2/c1-12(2)10-26-8-7-17-14(4)20-19(21-18(17)23)27-11-15-9-16(22(24)25)6-5-13(15)3/h5-6,9,12H,7-8,10-11H2,1-4H3 |
| Total Energy | -1915.917956 |
| Entropy | 3.078216D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1915.917012 |
| Standard InChI Key | InChIKey=HFQZAKBUGUATBU-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1CS[C]2[N][C](C)[C](CCSCC(C)C)C(=O)[N]2)N([O])[O] |
| SMILES | CC(CSCC[C]1[C]([N][C]([N][C]1=O)SC[C]1[CH][C]([CH][CH][C]1C)[N]([O])[O])C)C |
| Gibbs energy | -1916.008789 |
| Thermal correction to Energy | 0.466367 |
| Thermal correction to Enthalpy | 0.467311 |
| Thermal correction to Gibbs energy | 0.375535 |
