| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1csc(n1)/C=C/C(=O)NNC(=O)C(=O)NC2CC2 |
| Molar mass | 280.06301 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.52664 |
| Number of basis functions | 313 |
| Zero Point Vibrational Energy | 0.251055 |
| InChI | InChI=1/C11H12N4O3S/c16-8(3-4-9-12-5-6-19-9)14-15-11(18)10(17)13-7-1-2-7/h3-7H,1-2H2,(H,13,17)(H,14,16)(H,15,18)/b4-3+/f/h13-15H |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1263.134517 |
| Input SMILES | O=C(/C=C/c1nccs1)NNC(=O)C(=O)NC1CC1 |
| Number of orbitals | 313 |
| Number of virtual orbitals | 240 |
| Standard InChI | InChI=1S/C11H12N4O3S/c16-8(3-4-9-12-5-6-19-9)14-15-11(18)10(17)13-7-1-2-7/h3-7H,1-2H2,(H,13,17)(H,14,16)(H,15,18)/b4-3+ |
| Total Energy | -1263.117362 |
| Entropy | 2.248734D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1263.116418 |
| Standard InChI Key | InChIKey=FHPJHBBVVLTRJL-ONEGZZNKSA-N |
| Final Isomeric SMILES | O=C(NNC(=O)C(=O)NC1CC1)\C=C\c2sccn2 |
| SMILES | O=C(/C=C/[C]1=[N][CH]=[CH][S]1)N[NH][C](=O)[C]([NH]C1CC1)=O |
| Gibbs energy | -1263.183464 |
| Thermal correction to Energy | 0.26821 |
| Thermal correction to Enthalpy | 0.269154 |
| Thermal correction to Gibbs energy | 0.202108 |
