| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NS(=O)(=O)c4ccc(Nc3nc2ncnc(Nc1cccc(Cl)c1)c2s3)cc4 |
| Molar mass | 432.023 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.44065 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.315683 |
| InChI | InChI=1/C17H13ClN6O2S2/c18-10-2-1-3-12(8-10)22-15-14-16(21-9-20-15)24-17(27-14)23-11-4-6-13(7-5-11)28(19,25)26/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24)/f/h22-23H,19H2 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -2381.886688 |
| Input SMILES | Clc1cccc(c1)Nc1ncnc2c1sc(n2)Nc1ccc(cc1)S(=O)(=O)N |
| Number of orbitals | 458 |
| Number of virtual orbitals | 347 |
| Standard InChI | InChI=1S/C17H13ClN6O2S2/c18-10-2-1-3-12(8-10)22-15-14-16(21-9-20-15)24-17(27-14)23-11-4-6-13(7-5-11)28(19,25)26/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24) |
| Total Energy | -2381.863957 |
| Entropy | 2.739359D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2381.863012 |
| Standard InChI Key | InChIKey=LGNHZHXEPGBZSM-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)N[C]2[N][C]3[N][CH][N][C](N[C]4[CH][CH][CH][C](Cl)[CH]4)[C]3S2 |
| SMILES | Cl[C]1[CH][CH][CH][C]([CH]1)N[C]1[N][CH][N][C]2[C]1S[C]([N]2)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N |
| Gibbs energy | -2381.944686 |
| Thermal correction to Energy | 0.338414 |
| Thermal correction to Enthalpy | 0.339358 |
| Thermal correction to Gibbs energy | 0.257685 |
