| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NNC(=O)O/N=C(\C)/c3cccs3 |
| Molar mass | 472.08751 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11712 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.42323 |
| InChI | InChI=1/C21H20N4O5S2/c1-14-9-11-16(12-10-14)32(28,29)25-18-7-4-3-6-17(18)20(26)22-23-21(27)30-24-15(2)19-8-5-13-31-19/h3-13,25H,1-2H3,(H,22,26)(H,23,27)/b24-15+/f/h22-23H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2193.454969 |
| Input SMILES | O=C(O/N=C(/c1cccs1)\C)NNC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 528 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C21H20N4O5S2/c1-14-9-11-16(12-10-14)32(28,29)25-18-7-4-3-6-17(18)20(26)22-23-21(27)30-24-15(2)19-8-5-13-31-19/h3-13,25H,1-2H3,(H,22,26)(H,23,27)/b24-15+ |
| Total Energy | -2193.426576 |
| Entropy | 3.176354D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2193.425631 |
| Standard InChI Key | InChIKey=HDDOVESMPKUIIW-BUVRLJJBSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N[C]2[CH][CH][CH][CH][C]2C(=O)NNC(=O)O\N=C(C)\c3sccc3 |
| SMILES | O=C(O/N=C(/C1=[CH][CH]=[CH]S1)\C)NNC(=O)[C]1[CH][CH][CH][CH][C]1NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2193.520334 |
| Thermal correction to Energy | 0.451624 |
| Thermal correction to Enthalpy | 0.452568 |
| Thermal correction to Gibbs energy | 0.357865 |
