| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1ccc(cc1)C)NC(=O)CN(c2ccc(cc2C)Cl)S(=O)(=O)c3ccc(cc3)C |
| Molar mass | 484.15874 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.92992 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.540605 |
| InChI | InChI=1/C26H29ClN2O3S/c1-5-24(21-10-6-18(2)7-11-21)28-26(30)17-29(25-15-12-22(27)16-20(25)4)33(31,32)23-13-8-19(3)9-14-23/h6-16,24H,5,17H2,1-4H3,(H,28,30)/t24-/m1/s1/f/h28H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2191.361893 |
| Input SMILES | CC[C@H](c1ccc(cc1)C)NC(=O)CN(S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1C)Cl |
| Number of orbitals | 561 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C26H29ClN2O3S/c1-5-24(21-10-6-18(2)7-11-21)28-26(30)17-29(25-15-12-22(27)16-20(25)4)33(31,32)23-13-8-19(3)9-14-23/h6-16,24H,5,17H2,1-4H3,(H,28,30)/t24-/m1/s1 |
| Total Energy | -2191.330368 |
| Entropy | 3.491196D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2191.329423 |
| Standard InChI Key | InChIKey=IKMJVGKKJHRPSJ-XMMPIXPASA-N |
| Final Isomeric SMILES | CC[C@@H](NC(=O)CN([C]1[CH][CH][C](Cl)[CH][C]1C)[S](=O)(=O)[C]2[CH][CH][C](C)[CH][CH]2)[C]3[CH][CH][C](C)[CH][CH]3 |
| SMILES | CC[C@H]([C]1[CH][CH][C]([CH][CH]1)C)NC(=O)CN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)C)[C]1[CH][CH][C]([CH][C]1C)Cl |
| Gibbs energy | -2191.433513 |
| Thermal correction to Energy | 0.57213 |
| Thermal correction to Enthalpy | 0.573074 |
| Thermal correction to Gibbs energy | 0.468984 |
