| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C[C@@H](C(=O)NCCc3ccc(cc3Cl)Cl)NC(=O)c4cccs4 |
| Molar mass | 486.08098 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.52579 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.45323 |
| InChI | InChI=1/C24H22Cl2N3O2S/c25-17-8-7-15(19(26)13-17)9-10-27-23(30)21(29-24(31)22-6-3-11-32-22)12-16-14-28-20-5-2-1-4-18(16)20/h1-8,11,13,21,28H,9-10,12,14H2,(H,27,30)(H,29,31)/t21-/m0/s1/f/h27,29H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2550.563028 |
| Input SMILES | O=C([C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cccs1)NCCc1ccc(cc1Cl)Cl |
| Number of orbitals | 536 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C24H22Cl2N3O2S/c25-17-8-7-15(19(26)13-17)9-10-27-23(30)21(29-24(31)22-6-3-11-32-22)12-16-14-28-20-5-2-1-4-18(16)20/h1-8,11,13,21,28H,9-10,12,14H2,(H,27,30)(H,29,31)/t21-/m0/s1 |
| Total Energy | -2550.535416 |
| Entropy | 3.142512D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2550.534472 |
| Standard InChI Key | InChIKey=SODBXACXECYGIE-NRFANRHFSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][C](CCNC(=O)[C@H](CC2=C3C=CC=C[C]3NC2)NC(=O)c4sccc4)[C](Cl)[CH]1 |
| SMILES | O=C([C@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)C1=[CH][CH]=[CH]S1)NCC[C]1[CH][CH][C]([CH][C]1Cl)Cl |
| Gibbs energy | -2550.628166 |
| Thermal correction to Energy | 0.480842 |
| Thermal correction to Enthalpy | 0.481786 |
| Thermal correction to Gibbs energy | 0.388093 |
