| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)c1cc(ccc1N2CCOCC2)NC(=S)NC(=O)c3cc(ccc3OC)Cl |
| Molar mass | 491.12817 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8793 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.507129 |
| InChI | InChI=1/C23H26ClN3O5S/c1-3-10-32-22(29)17-14-16(5-6-19(17)27-8-11-31-12-9-27)25-23(33)26-21(28)18-13-15(24)4-7-20(18)30-2/h4-7,13-14H,3,8-12H2,1-2H3,(H2,25,26,28,33)/f/h25-26H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2280.246391 |
| Input SMILES | CCCOC(=O)c1cc(ccc1N1CCOCC1)NC(=S)NC(=O)c1cc(Cl)ccc1OC |
| Number of orbitals | 555 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C23H26ClN3O5S/c1-3-10-32-22(29)17-14-16(5-6-19(17)27-8-11-31-12-9-27)25-23(33)26-21(28)18-13-15(24)4-7-20(18)30-2/h4-7,13-14H,3,8-12H2,1-2H3,(H2,25,26,28,33) |
| Total Energy | -2280.215691 |
| Entropy | 3.388932D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2280.214747 |
| Standard InChI Key | InChIKey=IYACQCQIOCOSIC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCOC(=O)[C]1[CH][C]([CH][CH][C]1N2CCOCC2)NC(=S)NC(=O)[C]3[CH][C](Cl)[CH][CH][C]3OC |
| SMILES | CCCOC(=O)[C]1[CH][C]([CH][CH][C]1N1CCOCC1)NC(=S)NC(=O)[C]1[CH][C]([CH][CH][C]1OC)Cl |
| Gibbs energy | -2280.315788 |
| Thermal correction to Energy | 0.53783 |
| Thermal correction to Enthalpy | 0.538774 |
| Thermal correction to Gibbs energy | 0.437733 |
