| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(c(c2)O)O)/SC1=S |
| Molar mass | 366.04699 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47493 |
| Number of basis functions | 400 |
| Zero Point Vibrational Energy | 0.324043 |
| InChI | InChI=1/C16H16NO5S2/c1-8(2)5-10(15(21)22)17-14(20)13(24-16(17)23)7-9-3-4-11(18)12(19)6-9/h3-4,6-8,10,18-19H,5H2,1-2H3/b13-7-/t10-/m1/s1 |
| Number of occupied orbitals | 96 |
| Energy at 0K | -1838.714149 |
| Input SMILES | CC(C[C@@H](N1C(=S)S/C(=C\c2ccc(c(c2)O)O)/C1=O)C(=O)[O-])C |
| Number of orbitals | 400 |
| Number of virtual orbitals | 304 |
| Standard InChI | InChI=1S/C16H16NO5S2/c1-8(2)5-10(15(21)22)17-14(20)13(24-16(17)23)7-9-3-4-11(18)12(19)6-9/h3-4,6-8,10,18-19H,5H2,1-2H3/b13-7-/t10-/m1/s1 |
| Total Energy | -1838.691766 |
| Entropy | 2.613483D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1838.690822 |
| Standard InChI Key | InChIKey=RDTUCEGYLPZDID-QVASGMJFSA-N |
| Final Isomeric SMILES | CC(C)C[C@H]([C]([O])[O])N1C(=S)S\C(=C/[C]2[CH][CH][C](O)[C](O)[CH]2)C1=O |
| SMILES | CC(C[C@@H]([N]1[C](=S)S/C(=C\[C]2[CH][CH][C]([C]([CH]2)O)O)/C1=O)[C]([O])[O])C |
| Gibbs energy | -1838.768743 |
| Thermal correction to Energy | 0.346426 |
| Thermal correction to Enthalpy | 0.34737 |
| Thermal correction to Gibbs energy | 0.269449 |
