| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c2c(c(cs2)c3ccccc3)c(=O)n(c1=O)Cc4ccc(cc4)Cl |
| Molar mass | 424.10123 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24529 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.42507 |
| InChI | InChI=1/C23H21ClN2O2S/c1-2-3-13-25-22-20(19(15-29-22)17-7-5-4-6-8-17)21(27)26(23(25)28)14-16-9-11-18(24)12-10-16/h4-12,15H,2-3,13-14H2,1H3 |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1998.452887 |
| Input SMILES | CCCCn1c(=O)n(Cc2ccc(cc2)Cl)c(=O)c2c1scc2c1ccccc1 |
| Number of orbitals | 485 |
| Number of virtual orbitals | 374 |
| Standard InChI | InChI=1S/C23H21ClN2O2S/c1-2-3-13-25-22-20(19(15-29-22)17-7-5-4-6-8-17)21(27)26(23(25)28)14-16-9-11-18(24)12-10-16/h4-12,15H,2-3,13-14H2,1H3 |
| Total Energy | -1998.428587 |
| Entropy | 2.809056D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1998.427643 |
| Standard InChI Key | InChIKey=HVWPKCCRHINOPW-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN1[C]2SC=C([C]3[CH][CH][CH][CH][CH]3)[C]2C(=O)N(C[C]4[CH][CH][C](Cl)[CH][CH]4)C1=O |
| SMILES | CCCCN1C(=O)N(C[C]2[CH][CH][C]([CH][CH]2)Cl)C(=O)[C]2[C]1SC=[C]2[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1998.511395 |
| Thermal correction to Energy | 0.44937 |
| Thermal correction to Enthalpy | 0.450315 |
| Thermal correction to Gibbs energy | 0.366562 |
