| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)c1csc(n1)NC(=O)C2CCC3(CC2)C(=O)NC(=O)N3 |
| Molar mass | 350.14126 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.96938 |
| Number of basis functions | 408 |
| Zero Point Vibrational Energy | 0.408509 |
| InChI | InChI=1/C16H22N4O3S/c1-3-9(2)11-8-24-15(17-11)18-12(21)10-4-6-16(7-5-10)13(22)19-14(23)20-16/h8-10H,3-7H2,1-2H3,(H,17,18,21)(H2,19,20,22,23)/t9-,10-,16+/m0/s1/f/h18-20H |
| Number of occupied orbitals | 93 |
| Energy at 0K | -1458.282863 |
| Input SMILES | CC[C@@H](c1csc(n1)NC(=O)C1CCC2(CC1)NC(=O)NC2=O)C |
| Number of orbitals | 408 |
| Number of virtual orbitals | 315 |
| Standard InChI | InChI=1S/C16H22N4O3S/c1-3-9(2)11-8-24-15(17-11)18-12(21)10-4-6-16(7-5-10)13(22)19-14(23)20-16/h8-10H,3-7H2,1-2H3,(H,17,18,21)(H2,19,20,22,23)/t9-,10-,16+/m0/s1 |
| Total Energy | -1458.260766 |
| Entropy | 2.654067D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1458.259822 |
| Standard InChI Key | InChIKey=OHVNZCDXOPLJRZ-XQJJYNOISA-N |
| Final Isomeric SMILES | CC[C@H](C)c1csc(NC(=O)[C@@H]2CC[C@@]3(CC2)NC(=O)NC3=O)n1 |
| SMILES | CC[C@@H]([C]1=CS[C](=[N]1)NC(=O)[C@@H]1CC[C@@]2(CC1)NC(=O)NC2=O)C |
| Gibbs energy | -1458.338953 |
| Thermal correction to Energy | 0.430605 |
| Thermal correction to Enthalpy | 0.431549 |
| Thermal correction to Gibbs energy | 0.352418 |
