| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1n3c(nnn3)SCC4CC4)OCO2 |
| Molar mass | 276.0681 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86053 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.254821 |
| InChI | InChI=1/C12H12N4O2S/c1-2-8(1)6-19-12-13-14-15-16(12)9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,1-2,6-7H2 |
| Number of occupied orbitals | 72 |
| Energy at 0K | -1226.063182 |
| Input SMILES | C1Oc2c(O1)cc(cc2)n1nnnc1SCC1CC1 |
| Number of orbitals | 313 |
| Number of virtual orbitals | 241 |
| Standard InChI | InChI=1S/C12H12N4O2S/c1-2-8(1)6-19-12-13-14-15-16(12)9-3-4-10-11(5-9)18-7-17-10/h3-5,8H,1-2,6-7H2 |
| Total Energy | -1226.047721 |
| Entropy | 2.130907D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1226.046777 |
| Standard InChI Key | InChIKey=CCORFMLPTVXOEI-UHFFFAOYSA-N |
| Final Isomeric SMILES | [CH]1[CH][C]2OCO[C]2[CH][C]1N3[N][N][N][C]3SCC4CC4 |
| SMILES | [N]1[N][C]([N@]([N]1)[C]1[CH][CH][C]2[C]([CH]1)OCO2)SCC1CC1 |
| Gibbs energy | -1226.11031 |
| Thermal correction to Energy | 0.270281 |
| Thermal correction to Enthalpy | 0.271226 |
| Thermal correction to Gibbs energy | 0.207693 |
