| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)C(=O)NC(=O)c1c2c(sc1NC(=O)COc3ccc(cc3)Cl)CCC2 |
| Molar mass | 421.08631 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.83413 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.402318 |
| InChI | InChI=1/C19H20ClN3O4S/c1-23(2)19(26)22-17(25)16-13-4-3-5-14(13)28-18(16)21-15(24)10-27-12-8-6-11(20)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,21,24)(H,22,25,26)/f/h21-22H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -2050.554197 |
| Input SMILES | O=C(Nc1sc2c(c1C(=O)NC(=O)N(C)C)CCC2)COc1ccc(cc1)Cl |
| Number of orbitals | 468 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C19H20ClN3O4S/c1-23(2)19(26)22-17(25)16-13-4-3-5-14(13)28-18(16)21-15(24)10-27-12-8-6-11(20)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,21,24)(H,22,25,26) |
| Total Energy | -2050.528006 |
| Entropy | 3.020124D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2050.527062 |
| Standard InChI Key | InChIKey=QLLPVWFPIOFWKN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(C)C(=O)NC(=O)[C]1[C](NC(=O)CO[C]2[CH][CH][C](Cl)[CH][CH]2)SC3=C1CCC3 |
| SMILES | O=C(N[C]1SC2=[C]([C]1C(=O)NC(=O)N(C)C)CCC2)CO[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2050.617107 |
| Thermal correction to Energy | 0.428509 |
| Thermal correction to Enthalpy | 0.429453 |
| Thermal correction to Gibbs energy | 0.339408 |
