| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc2c(c1)c(c[nH]2)/C=C\3/C(=O)N(C(=S)S3)[C@@H](CCC(=O)[O-])C(=O)[O-] |
| Molar mass | 418.02933 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.36879 |
| Number of basis functions | 456 |
| Zero Point Vibrational Energy | 0.323007 |
| InChI | InChI=1/C18H14N2O6S2/c1-26-10-2-3-12-11(7-10)9(8-19-12)6-14-16(23)20(18(27)28-14)13(17(24)25)4-5-15(21)22/h2-3,6-8,13,19H,4-5H2,1H3/b14-6-/t13-/m0/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -2042.530613 |
| Input SMILES | [O-]C(=O)[C@@H](N1C(=O)/C(=C/c2c[nH]c3c2cc(OC)cc3)/SC1=S)CCC(=O)[O-] |
| Number of orbitals | 456 |
| Number of virtual orbitals | 347 |
| Standard InChI | InChI=1S/C18H14N2O6S2/c1-26-10-2-3-12-11(7-10)9(8-19-12)6-14-16(23)20(18(27)28-14)13(17(24)25)4-5-15(21)22/h2-3,6-8,13,19H,4-5H2,1H3/b14-6-/t13-/m0/s1 |
| Total Energy | -2042.50593 |
| Entropy | 2.914741D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2042.504985 |
| Standard InChI Key | InChIKey=WMZCDMLNIGGZBZ-LNYFCXHSSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2NC=C(\C=C3/SC(=S)N([C@@H](CC[C]([O])[O])C([O])=O)C3=O)[C]2[CH]1 |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)[C](=CN2)/C=C/1\S[C]([N](C1=O)[C@H]([C]([O])=O)CC[C]([O])[O])=S |
| Gibbs energy | -2042.591888 |
| Thermal correction to Energy | 0.34769 |
| Thermal correction to Enthalpy | 0.348634 |
| Thermal correction to Gibbs energy | 0.261732 |
