| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)C(=O)[O-])CSc2nc3cc(ccc3c(=O)n2CCC(=O)[O-])Cl |
| Molar mass | 416.02337 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96799 |
| Number of basis functions | 454 |
| Zero Point Vibrational Energy | 0.312901 |
| InChI | InChI=1/C19H13ClN2O5S/c20-13-4-5-14-15(9-13)21-19(22(17(14)25)7-6-16(23)24)28-10-11-2-1-3-12(8-11)18(26)27/h1-5,8-9H,6-7,10H2 |
| Number of occupied orbitals | 108 |
| Energy at 0K | -2067.034791 |
| Input SMILES | [O-]C(=O)CCn1c(SCc2cccc(c2)C(=O)[O-])nc2c(c1=O)ccc(c2)Cl |
| Number of orbitals | 454 |
| Number of virtual orbitals | 346 |
| Standard InChI | InChI=1S/C19H13ClN2O5S/c20-13-4-5-14-15(9-13)21-19(22(17(14)25)7-6-16(23)24)28-10-11-2-1-3-12(8-11)18(26)27/h1-5,8-9H,6-7,10H2 |
| Total Energy | -2067.011651 |
| Entropy | 2.757605D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2067.010707 |
| Standard InChI Key | InChIKey=ORXRQZDHXXBEHJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][C]([O])CCN1[C]([N][C]2[CH][C](Cl)[CH][CH][C]2C1=O)SC[C]3[CH][CH][CH][C]([CH]3)[C](=O)=O |
| SMILES | [O][C]([O])CCN1[C]([N][C]2[C]([CH][CH][C]([CH]2)Cl)C1=O)SC[C]1[CH][CH][CH][C]([CH]1)[C](=O)=O |
| Gibbs energy | -2067.092925 |
| Thermal correction to Energy | 0.336041 |
| Thermal correction to Enthalpy | 0.336985 |
| Thermal correction to Gibbs energy | 0.254766 |
