| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)c1c[nH]c2c1cccc2)N3CCN(CC3)S(=O)(=O)c4ccc(s4)Cl |
| Molar mass | 437.06346 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43004 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.402937 |
| InChI | InChI=1/C19H20ClN3O3S2/c1-13(19(24)15-12-21-16-5-3-2-4-14(15)16)22-8-10-23(11-9-22)28(25,26)18-7-6-17(20)27-18/h2-7,12-13,21H,8-11H2,1H3/t13-/m1/s1 |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2373.065479 |
| Input SMILES | Clc1ccc(s1)S(=O)(=O)N1CCN(CC1)[C@@H](C(=O)c1c[nH]c2c1cccc2)C |
| Number of orbitals | 472 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C19H20ClN3O3S2/c1-13(19(24)15-12-21-16-5-3-2-4-14(15)16)22-8-10-23(11-9-22)28(25,26)18-7-6-17(20)27-18/h2-7,12-13,21H,8-11H2,1H3/t13-/m1/s1 |
| Total Energy | -2373.041761 |
| Entropy | 2.768539D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2373.040817 |
| Standard InChI Key | InChIKey=YCPSEFPJFVZABE-CYBMUJFWSA-N |
| Final Isomeric SMILES | C[C@@H](N1CCN(CC1)[S](=O)(=O)c2sc(Cl)cc2)C(=O)[C]3[CH]N[C]4[CH][CH][CH][CH][C]34 |
| SMILES | C[C@H](C(=O)[C]1[CH]N[C]2[C]1[CH][CH][CH][CH]2)N1CCN(CC1)S(=O)(=O)C1=[CH][CH]=C(S1)Cl |
| Gibbs energy | -2373.123361 |
| Thermal correction to Energy | 0.426654 |
| Thermal correction to Enthalpy | 0.427598 |
| Thermal correction to Gibbs energy | 0.345055 |
