| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1NC(=O)c2c3c(sc2NC(=O)COc4ccc(cc4)Cl)CCC3 |
| Molar mass | 470.10671 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61752 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.465584 |
| InChI | InChI=1/C24H23ClN2O4S/c1-2-30-19-8-4-3-7-18(19)26-23(29)22-17-6-5-9-20(17)32-24(22)27-21(28)14-31-16-12-10-15(25)11-13-16/h3-4,7-8,10-13H,2,5-6,9,14H2,1H3,(H,26,29)(H,27,28)/f/h26-27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2187.121465 |
| Input SMILES | CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccc(cc2)Cl)sc2c1CCC2 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C24H23ClN2O4S/c1-2-30-19-8-4-3-7-18(19)26-23(29)22-17-6-5-9-20(17)32-24(22)27-21(28)14-31-16-12-10-15(25)11-13-16/h3-4,7-8,10-13H,2,5-6,9,14H2,1H3,(H,26,29)(H,27,28) |
| Total Energy | -2187.093423 |
| Entropy | 3.184035D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2187.092479 |
| Standard InChI Key | InChIKey=RFHYPFDJKHOVFG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1N[C]([O])[C]2[C](NC(=O)CO[C]3[CH][CH][C](Cl)[CH][CH]3)SC4=C2CCC4 |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1N[C]([O])[C]1[C](SC2=[C]1CCC2)NC(=O)CO[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2187.187411 |
| Thermal correction to Energy | 0.493626 |
| Thermal correction to Enthalpy | 0.49457 |
| Thermal correction to Gibbs energy | 0.399638 |
