| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](Cn1c(=O)c2ccc(cc2nc1SCC(=O)N[C@@H](c3cccs3)C(C)C)C(=O)[O-])O |
| Molar mass | 474.11574 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17099 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.471932 |
| InChI | InChI=1/C22H24N3O5S2/c1-12(2)19(17-5-4-8-31-17)24-18(27)11-32-22-23-16-9-14(21(29)30)6-7-15(16)20(28)25(22)10-13(3)26/h4-9,12-13,19,26H,10-11H2,1-3H3,(H,24,27)/t13-,19-/m1/s1/f/h24H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2179.372699 |
| Input SMILES | C[C@H](Cn1c(SCC(=O)N[C@@H](c2cccs2)C(C)C)nc2c(c1=O)ccc(c2)C(=O)[O-])O |
| Number of orbitals | 536 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C22H24N3O5S2/c1-12(2)19(17-5-4-8-31-17)24-18(27)11-32-22-23-16-9-14(21(29)30)6-7-15(16)20(28)25(22)10-13(3)26/h4-9,12-13,19,26H,10-11H2,1-3H3,(H,24,27)/t13-,19-/m1/s1 |
| Total Energy | -2179.342959 |
| Entropy | 3.271038D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2179.342015 |
| Standard InChI Key | InChIKey=XZXKJZRGFTUJSC-BFUOFWGJSA-N |
| Final Isomeric SMILES | C[C@@H](O)CN1C(=O)[C]2[CH][CH][C]([CH][C]2N=C1SCC(=O)N[C@H](C(C)C)c3sccc3)[C](=O)=O |
| SMILES | C[C@H](CN1C(=N[C]2[C]([C]1=O)[CH][CH][C]([CH]2)[C](=O)=O)SCC(=O)N[C@@H](C1=[CH][CH]=CS1)C(C)C)O |
| Gibbs energy | -2179.439541 |
| Thermal correction to Energy | 0.501671 |
| Thermal correction to Enthalpy | 0.502616 |
| Thermal correction to Gibbs energy | 0.40509 |
