| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)Oc2ccccc2c3c(n4ccc(cc4[nH+]3)C)NC(C)(C)CC(C)(C)C |
| Molar mass | 506.24774 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64882 |
| Number of basis functions | 616 |
| Zero Point Vibrational Energy | 0.64919 |
| InChI | InChI=1/C29H37N3O3S/c1-20-12-14-22(15-13-20)36(33,34)35-24-11-9-8-10-23(24)26-27(31-29(6,7)19-28(3,4)5)32-17-16-21(2)18-25(32)30-26/h8-18,25,30-31H,19H2,1-7H3/t25-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1903.691378 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1c1[nH+]c2n(c1NC(CC(C)(C)C)(C)C)ccc(c2)C |
| Number of orbitals | 616 |
| Number of virtual orbitals | 481 |
| Standard InChI | InChI=1S/C29H37N3O3S/c1-20-12-14-22(15-13-20)36(33,34)35-24-11-9-8-10-23(24)26-27(31-29(6,7)19-28(3,4)5)32-17-16-21(2)18-25(32)30-26/h8-18,25,30-31H,19H2,1-7H3/t25-/m1/s1 |
| Total Energy | -1903.657738 |
| Entropy | 3.435653D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1903.656794 |
| Standard InChI Key | InChIKey=MPUJPGZWTHSKCO-RUZDIDTESA-N |
| Final Isomeric SMILES | Cc1ccc(cc1)[S](=O)(=O)Oc2ccccc2C3=C(NC(C)(C)CC(C)(C)C)N4C=CC(=C[C@@H]4N3)C |
| SMILES | Cc1ccc(cc1)S(=O)(=O)Oc1ccccc1C1=C(NC(CC(C)(C)C)(C)C)N2[C@@H](N1)C=C(C=C2)C |
| Gibbs energy | -1903.759228 |
| Thermal correction to Energy | 0.68283 |
| Thermal correction to Enthalpy | 0.683774 |
| Thermal correction to Gibbs energy | 0.58134 |
