| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1csc(c1C#N)NC(=O)COc2c(cc(cc2Cl)C(=O)[O-])Cl |
| Molar mass | 368.95036 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.04446 |
| Number of basis functions | 371 |
| Zero Point Vibrational Energy | 0.204428 |
| InChI | InChI=1/C14H7Cl2N2O4S/c15-9-3-8(14(20)21)4-10(16)12(9)22-6-11(19)18-13-7(5-17)1-2-23-13/h1-4H,6H2,(H,18,19)/f/h18H |
| Number of occupied orbitals | 94 |
| Energy at 0K | -2258.882544 |
| Input SMILES | N#Cc1ccsc1NC(=O)COc1c(Cl)cc(cc1Cl)C(=O)[O-] |
| Number of orbitals | 371 |
| Number of virtual orbitals | 277 |
| Standard InChI | InChI=1S/C14H7Cl2N2O4S/c15-9-3-8(14(20)21)4-10(16)12(9)22-6-11(19)18-13-7(5-17)1-2-23-13/h1-4H,6H2,(H,18,19) |
| Total Energy | -2258.862529 |
| Entropy | 2.519671D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2258.861585 |
| Standard InChI Key | InChIKey=DDXYMUVLBDFHMZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][C]([CH][C](Cl)[C]1OCC(=O)N[C]2SC=C[C]2C#N)[C](=O)=O |
| SMILES | N#C[C]1[CH]=CS[C]1NC(=O)CO[C]1[C]([CH][C]([CH][C]1Cl)[C](=O)=O)Cl |
| Gibbs energy | -2258.936709 |
| Thermal correction to Energy | 0.224443 |
| Thermal correction to Enthalpy | 0.225387 |
| Thermal correction to Gibbs energy | 0.150264 |
