| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCn1c(=O)c2ccc(cc2nc1SCC(=O)Nc3cc(c(cc3Cl)C(=O)[O-])OC)Cl |
| Molar mass | 494.03442 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.5805 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.39527 |
| InChI | InChI=1/C21H18Cl2N3O5S/c1-3-6-26-19(28)12-5-4-11(22)7-15(12)25-21(26)32-10-18(27)24-16-9-17(31-2)13(20(29)30)8-14(16)23/h4-5,7-9H,3,6,10H2,1-2H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2659.534889 |
| Input SMILES | CCCn1c(SCC(=O)Nc2cc(OC)c(cc2Cl)C(=O)[O-])nc2c(c1=O)ccc(c2)Cl |
| Number of orbitals | 528 |
| Number of virtual orbitals | 400 |
| Standard InChI | InChI=1S/C21H18Cl2N3O5S/c1-3-6-26-19(28)12-5-4-11(22)7-15(12)25-21(26)32-10-18(27)24-16-9-17(31-2)13(20(29)30)8-14(16)23/h4-5,7-9H,3,6,10H2,1-2H3,(H,24,27) |
| Total Energy | -2659.505896 |
| Entropy | 3.240785D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2659.504952 |
| Standard InChI Key | InChIKey=DYPCERIFFSZPAV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN1[C]([N][C]2[CH][C](Cl)[CH][CH][C]2C1=O)SCC(=O)N[C]3[CH][C](OC)[C]([CH][C]3Cl)C([O])=O |
| SMILES | CCCN1[C]([N][C]2[C]([CH][CH][C]([CH]2)Cl)C1=O)SCC(=O)N[C]1[CH][C]([C]([CH][C]1Cl)[C]([O])=O)OC |
| Gibbs energy | -2659.601576 |
| Thermal correction to Energy | 0.424263 |
| Thermal correction to Enthalpy | 0.425207 |
| Thermal correction to Gibbs energy | 0.328584 |
