| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(Cc1ccco1)Cc2nc(no2)c3ccsc3 |
| Molar mass | 275.07285 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64801 |
| Number of basis functions | 315 |
| Zero Point Vibrational Energy | 0.267355 |
| InChI | InChI=1/C13H13N3O2S/c1-16(7-11-3-2-5-17-11)8-12-14-13(15-18-12)10-4-6-19-9-10/h2-6,9H,7-8H2,1H3 |
| Number of occupied orbitals | 72 |
| Energy at 0K | -1210.073171 |
| Input SMILES | CN(Cc1ccco1)Cc1onc(n1)c1ccsc1 |
| Number of orbitals | 315 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C13H13N3O2S/c1-16(7-11-3-2-5-17-11)8-12-14-13(15-18-12)10-4-6-19-9-10/h2-6,9H,7-8H2,1H3 |
| Total Energy | -1210.057467 |
| Entropy | 2.168137D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1210.056522 |
| Standard InChI Key | InChIKey=IJFAMLNKJVPYFK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(Cc1occc1)Cc2onc(n2)c3cscc3 |
| SMILES | CN(CC1=[N][C](=NO1)[C]1=[CH]SC=[CH]1)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1210.121165 |
| Thermal correction to Energy | 0.283059 |
| Thermal correction to Enthalpy | 0.284003 |
| Thermal correction to Gibbs energy | 0.21936 |
