| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C(=O)[O-])Oc1ccc(cc1OC)/C=C/2\C(=O)N(C(=S)S2)CCc3ccc(cc3)O |
| Molar mass | 472.08886 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.34893 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.446809 |
| InChI | InChI=1/C23H23NO6S2/c1-3-17(22(27)28)30-18-9-6-15(12-19(18)29-2)13-20-21(26)24(23(31)32-20)11-10-14-4-7-16(25)8-5-14/h4-9,12-13,17,25,31H,3,10-11H2,1-2H3/t17-/m1/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2182.018506 |
| Input SMILES | CC[C@H](C(=O)[O-])Oc1ccc(cc1OC)/C=C\1/SC(=S)N(C1=O)CCc1ccc(cc1)O |
| Number of orbitals | 532 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H23NO6S2/c1-3-17(22(27)28)30-18-9-6-15(12-19(18)29-2)13-20-21(26)24(23(31)32-20)11-10-14-4-7-16(25)8-5-14/h4-9,12-13,17,25,31H,3,10-11H2,1-2H3/t17-/m1/s1 |
| Total Energy | -2181.989346 |
| Entropy | 3.226094D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2181.988402 |
| Standard InChI Key | InChIKey=LVTKEOHUVLGADX-QGZVFWFLSA-N |
| Final Isomeric SMILES | CC[C@@H](O[C]1[CH][CH][C]([CH][C]1OC)C=C2S[C](S)N(CC[C]3[CH][CH][C](O)[CH][CH]3)C2=O)[C]([O])[O] |
| SMILES | CC[C@H]([C]([O])[O])O[C]1[CH][CH][C]([CH][C]1OC)[CH]=C\1/S[C]([N](C1=O)CC[C]1[CH][CH][C]([CH][CH]1)O)S |
| Gibbs energy | -2182.084588 |
| Thermal correction to Energy | 0.475969 |
| Thermal correction to Enthalpy | 0.476913 |
| Thermal correction to Gibbs energy | 0.380727 |
