| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[NH+](C1)Cc2csc(n2)NC(=O)[C@@H](C(C)C)NS(=O)(=O)c3cccs3 |
| Molar mass | 457.14018 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.65318 |
| Number of basis functions | 505 |
| Zero Point Vibrational Energy | 0.519482 |
| InChI | InChI=1/C19H29N4O3S3/c1-13(2)17(22-29(25,26)16-7-5-9-27-16)18(24)21-19-20-15(12-28-19)11-23-8-4-6-14(3)10-23/h5,7,9,12-14,17,22-23H,4,6,8,10-11H2,1-3H3,(H,20,21,24)/t14-,17+/m0/s1/f/h21H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2370.512377 |
| Input SMILES | C[C@H]1CCC[NH+](C1)Cc1csc(n1)NC(=O)[C@@H](C(C)C)NS(=O)(=O)c1cccs1 |
| Number of orbitals | 505 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C19H29N4O3S3/c1-13(2)17(22-29(25,26)16-7-5-9-27-16)18(24)21-19-20-15(12-28-19)11-23-8-4-6-14(3)10-23/h5,7,9,12-14,17,22-23H,4,6,8,10-11H2,1-3H3,(H,20,21,24)/t14-,17+/m0/s1 |
| Total Energy | -2370.484409 |
| Entropy | 3.128794D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2370.483465 |
| Standard InChI Key | InChIKey=MZXHWYDQPCUECD-VPZAWKCMSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[NH](C1)CC2=CS[C]([N]2)NC(=O)[C@H](N[S]([O])(=O)c3sccc3)C(C)C |
| SMILES | C[C@H]1CCC[NH](C1)C[C]1=CS[C]([N]1)NC(=O)[C@@H](C(C)C)N[S@]([O])(=O)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2370.57675 |
| Thermal correction to Energy | 0.54745 |
| Thermal correction to Enthalpy | 0.548394 |
| Thermal correction to Gibbs energy | 0.455109 |
