| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1OC)OC)/C=C\2/C(=O)N(C(=S)S2)[C@H](CCC(=O)N)C(=O)[O-] |
| Molar mass | 439.06337 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.67357 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.389976 |
| InChI | InChI=1/C18H20N2O7S2/c1-25-11-6-4-9(14(26-2)15(11)27-3)8-12-16(22)20(18(28)29-12)10(17(23)24)5-7-13(19)21/h4,6,8,10,28H,5,7H2,1-3H3,(H2,19,21)/b12-8-/t10-/m1/s1/f/h19H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -2120.288211 |
| Input SMILES | [O-]C(=O)[C@H](N1C(=O)/C(=C/c2ccc(c(c2OC)OC)OC)/SC1=S)CCC(=O)N |
| Number of orbitals | 481 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C18H20N2O7S2/c1-25-11-6-4-9(14(26-2)15(11)27-3)8-12-16(22)20(18(28)29-12)10(17(23)24)5-7-13(19)21/h4,6,8,10,28H,5,7H2,1-3H3,(H2,19,21)/b12-8-/t10-/m1/s1 |
| Total Energy | -2120.26 |
| Entropy | 3.107731D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2120.259056 |
| Standard InChI Key | InChIKey=PPEZRJRPDQHAIF-BKLZJWBFSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](\C=C2/S[C](S)N([C@H](CCC(N)=O)[C]([O])[O])C2=O)[C](OC)[C]1OC |
| SMILES | CO[C]1[C]([CH][CH][C]([C]1OC)OC)/C=C/1\S[C]([N](C1=O)[C@@H]([C]([O])[O])CCC(=O)N)S |
| Gibbs energy | -2120.351713 |
| Thermal correction to Energy | 0.418186 |
| Thermal correction to Enthalpy | 0.419131 |
| Thermal correction to Gibbs energy | 0.326474 |
