| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)sc(n2)NC(=O)[C@@H](CCSC)NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C |
| Molar mass | 506.07524 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19194 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.450555 |
| InChI | InChI=1/C21H22N4O5S3/c1-12-4-6-14-18(10-12)32-20(22-14)23-19(26)15(8-9-31-3)24-33(28,29)13-5-7-16-17(11-13)30-21(27)25(16)2/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,23,26)(H,24,28,29)/t15-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2592.216404 |
| Input SMILES | CSCC[C@H](C(=O)Nc1nc2c(s1)cc(cc2)C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C21H22N4O5S3/c1-12-4-6-14-18(10-12)32-20(22-14)23-19(26)15(8-9-31-3)24-33(28,29)13-5-7-16-17(11-13)30-21(27)25(16)2/h4-7,10-11,15H,8-9H2,1-3H3,(H,22,23,26)(H,24,28,29)/t15-/m1/s1 |
| Total Energy | -2592.185873 |
| Entropy | 3.373772D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2592.184929 |
| Standard InChI Key | InChIKey=VEGDNTVSZOUBRL-OAHLLOKOSA-N |
| Final Isomeric SMILES | CSCC[C@@H](N[S]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)OC(=O)N2C)C(=O)NC3=N[C]4[CH][CH][C](C)[CH][C]4S3 |
| SMILES | CSCC[C@H](C(=O)NC1=N[C]2[C]([CH][C]([CH][CH]2)C)S1)N[S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)OC(=O)N2C |
| Gibbs energy | -2592.285518 |
| Thermal correction to Energy | 0.481086 |
| Thermal correction to Enthalpy | 0.48203 |
| Thermal correction to Gibbs energy | 0.381441 |
