| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(=O)n(c(=O)n(c2sc1C(=O)[O-])CC(=O)N3CCOCC3)Cc4ccccc4Cl |
| Molar mass | 476.06831 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.5095 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.415978 |
| InChI | InChI=1/C21H19ClN3O6S/c1-12-16-18(27)24(10-13-4-2-3-5-14(13)22)21(30)25(19(16)32-17(12)20(28)29)11-15(26)23-6-8-31-9-7-23/h2-5H,6-11H2,1H3 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2275.500137 |
| Input SMILES | O=C(N1CCOCC1)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1sc(c2C)C(=O)[O-] |
| Number of orbitals | 526 |
| Number of virtual orbitals | 402 |
| Standard InChI | InChI=1S/C21H19ClN3O6S/c1-12-16-18(27)24(10-13-4-2-3-5-14(13)22)21(30)25(19(16)32-17(12)20(28)29)11-15(26)23-6-8-31-9-7-23/h2-5H,6-11H2,1H3 |
| Total Energy | -2275.473351 |
| Entropy | 2.989871D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2275.472407 |
| Standard InChI Key | InChIKey=CGQGKXHQIAHJJA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC1=C(S[C]2[C]1C(=O)N(C[C]3[CH][CH][CH][CH][C]3Cl)C(=O)N2CC(=O)N4CCOCC4)C([O])=O |
| SMILES | O=C1N(C[C]2[CH][CH][CH][CH][C]2Cl)C(=O)[C]2[C](SC(=[C]2C)[C]([O])=O)N1CC(=O)N1CCOCC1 |
| Gibbs energy | -2275.56155 |
| Thermal correction to Energy | 0.442764 |
| Thermal correction to Enthalpy | 0.443708 |
| Thermal correction to Gibbs energy | 0.354565 |
