| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc2c(s1)nc(n(c2=O)CCC(C)C)SCC(=O)Nc3ccc(cc3)CC(=O)[O-] |
| Molar mass | 472.13648 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.66594 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.496029 |
| InChI | InChI=1/C23H26N3O4S2/c1-4-17-12-18-21(32-17)25-23(26(22(18)30)10-9-14(2)3)31-13-19(27)24-16-7-5-15(6-8-16)11-20(28)29/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2143.519676 |
| Input SMILES | CCc1cc2c(s1)nc(n(c2=O)CCC(C)C)SCC(=O)Nc1ccc(cc1)CC(=O)[O-] |
| Number of orbitals | 540 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C23H26N3O4S2/c1-4-17-12-18-21(32-17)25-23(26(22(18)30)10-9-14(2)3)31-13-19(27)24-16-7-5-15(6-8-16)11-20(28)29/h5-8,12,14H,4,9-11,13H2,1-3H3,(H,24,27) |
| Total Energy | -2143.489077 |
| Entropy | 3.402985D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2143.488132 |
| Standard InChI Key | InChIKey=HFWZXJCSMJLVFV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC1=C[C]2[C]([N][C](SCC(=O)N[C]3[CH][CH][C]([CH][CH]3)CC([O])=O)N(CCC(C)C)C2=O)S1 |
| SMILES | CCC1=[CH][C]2[C](S1)[N][C](N(C2=O)CCC(C)C)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)C[C]([O])=O |
| Gibbs energy | -2143.589592 |
| Thermal correction to Energy | 0.526628 |
| Thermal correction to Enthalpy | 0.527573 |
| Thermal correction to Gibbs energy | 0.426113 |
