| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccn2c(c1)[nH+]c(c2NC(C)(C)CC(C)(C)C)c3ccccc3OS(=O)(=O)c4ccc(cc4)Cl |
| Molar mass | 526.19312 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66542 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.609766 |
| InChI | InChI=1/C28H34ClN3O3S/c1-19-15-16-32-24(17-19)30-25(26(32)31-28(5,6)18-27(2,3)4)22-9-7-8-10-23(22)35-36(33,34)21-13-11-20(29)12-14-21/h7-17,24,30-31H,18H2,1-6H3/t24-/m1/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2323.586619 |
| Input SMILES | Clc1ccc(cc1)S(=O)(=O)Oc1ccccc1c1[nH+]c2n(c1NC(CC(C)(C)C)(C)C)ccc(c2)C |
| Number of orbitals | 614 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C28H34ClN3O3S/c1-19-15-16-32-24(17-19)30-25(26(32)31-28(5,6)18-27(2,3)4)22-9-7-8-10-23(22)35-36(33,34)21-13-11-20(29)12-14-21/h7-17,24,30-31H,18H2,1-6H3/t24-/m1/s1 |
| Total Energy | -2323.553662 |
| Entropy | 3.375247D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2323.552718 |
| Standard InChI Key | InChIKey=SGDSAFRCKCODRT-XMMPIXPASA-N |
| Final Isomeric SMILES | CC1=C[C@@H]2NC(=C(NC(C)(C)CC(C)(C)C)N2C=C1)c3ccccc3O[S](=O)(=O)c4ccc(Cl)cc4 |
| SMILES | Clc1ccc(cc1)S(=O)(=O)Oc1ccccc1C1=C(NC(CC(C)(C)C)(C)C)N2[C@@H](N1)C=C(C=C2)C |
| Gibbs energy | -2323.653351 |
| Thermal correction to Energy | 0.642724 |
| Thermal correction to Enthalpy | 0.643668 |
| Thermal correction to Gibbs energy | 0.543035 |
