| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1NC(=O)/C=C\c3ccccc3Cl)C[NH+](CC2)C(C)C |
| Molar mass | 433.13527 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2733 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.487444 |
| InChI | InChI=1/C22H26ClN2O3S/c1-4-28-22(27)20-16-11-12-25(14(2)3)13-18(16)29-21(20)24-19(26)10-9-15-7-5-6-8-17(15)23/h5-10,14,25H,4,11-13H2,1-3H3,(H,24,26)/b10-9-/f/h24H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2038.056972 |
| Input SMILES | CCOC(=O)c1c(NC(=O)/C=C\c2ccccc2Cl)sc2c1CC[NH+](C2)C(C)C |
| Number of orbitals | 495 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C22H26ClN2O3S/c1-4-28-22(27)20-16-11-12-25(14(2)3)13-18(16)29-21(20)24-19(26)10-9-15-7-5-6-8-17(15)23/h5-10,14,25H,4,11-13H2,1-3H3,(H,24,26)/b10-9- |
| Total Energy | -2038.03014 |
| Entropy | 2.985209D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2038.029196 |
| Standard InChI Key | InChIKey=LWWMTKJTLORPNT-KTKRTIGZSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)\C=C/[C]2[CH][CH][CH][CH][C]2Cl)SC3=C1CC[NH](C3)C(C)C |
| SMILES | CCOC(=O)[C]1[C](SC2=[C]1CC[NH](C2)C(C)C)NC(=O)/C=C\[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -2038.1182 |
| Thermal correction to Energy | 0.514275 |
| Thermal correction to Enthalpy | 0.515219 |
| Thermal correction to Gibbs energy | 0.426215 |
