| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(c(cc2c1OCO2)Cl)NC3CCS(=O)(=O)CC3 |
| Molar mass | 303.03321 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45617 |
| Number of basis functions | 321 |
| Zero Point Vibrational Energy | 0.277339 |
| InChI | InChI=1/C12H14ClNO4S/c13-9-5-11-12(18-7-17-11)6-10(9)14-8-1-3-19(15,16)4-2-8/h5-6,8,14H,1-4,7H2 |
| Number of occupied orbitals | 79 |
| Energy at 0K | -1673.092294 |
| Input SMILES | Clc1cc2OCOc2cc1NC1CCS(=O)(=O)CC1 |
| Number of orbitals | 321 |
| Number of virtual orbitals | 242 |
| Standard InChI | InChI=1S/C12H14ClNO4S/c13-9-5-11-12(18-7-17-11)6-10(9)14-8-1-3-19(15,16)4-2-8/h5-6,8,14H,1-4,7H2 |
| Total Energy | -1673.076623 |
| Entropy | 2.087272D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1673.075678 |
| Standard InChI Key | InChIKey=QYIYHGQEKZDUFB-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][S]1(=O)CCC(CC1)N[C]2[CH][C]3OCO[C]3[CH][C]2Cl |
| SMILES | O=[S@]1([O])CC[C@H](CC1)N[C]1[CH][C]2[C]([CH][C]1Cl)OCO2 |
| Gibbs energy | -1673.13791 |
| Thermal correction to Energy | 0.293011 |
| Thermal correction to Enthalpy | 0.293955 |
| Thermal correction to Gibbs energy | 0.231724 |
