| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCNC(=O)[C@H]1[C@H](SC2=C1CCCC2)NC(=O)CSc3[nH]nc(n3)Cc4cccs4 |
| Molar mass | 493.12761 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.68257 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.512227 |
| InChI | InChI=1/C21H27N5O3S3/c1-29-9-8-22-19(28)18-14-6-2-3-7-15(14)32-20(18)24-17(27)12-31-21-23-16(25-26-21)11-13-5-4-10-30-13/h4-5,10,18,20H,2-3,6-9,11-12H2,1H3,(H,22,28)(H,24,27)(H,23,25,26)/t18-,20-/m0/s1/f/h22,24,26H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2499.804605 |
| Input SMILES | COCCNC(=O)[C@H]1[C@@H](NC(=O)CSc2[nH]nc(n2)Cc2cccs2)SC2=C1CCCC2 |
| Number of orbitals | 546 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C21H27N5O3S3/c1-29-9-8-22-19(28)18-14-6-2-3-7-15(14)32-20(18)24-17(27)12-31-21-23-16(25-26-21)11-13-5-4-10-30-13/h4-5,10,18,20H,2-3,6-9,11-12H2,1H3,(H,22,28)(H,24,27)(H,23,25,26)/t18-,20-/m0/s1 |
| Total Energy | -2499.774137 |
| Entropy | 3.414691D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2499.773193 |
| Standard InChI Key | InChIKey=YSYNLKWHAAJHCO-ICSRJNTNSA-N |
| Final Isomeric SMILES | COCCNC(=O)[C@H]1[C@@H](NC(=O)CS[C]2[N][C](Cc3sccc3)[N]N2)SC4=C1CCCC4 |
| SMILES | COCCNC(=O)[C@H]1[C@@H](NC(=O)CS[C]2[NH][N][C]([N]2)CC2=[CH][CH]=CS2)SC2=C1CCCC2 |
| Gibbs energy | -2499.875002 |
| Thermal correction to Energy | 0.542695 |
| Thermal correction to Enthalpy | 0.54364 |
| Thermal correction to Gibbs energy | 0.44183 |
