| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)NC(=O)[C@@H]2CCCN(C2)c3ccc4cc(ccc4n3)S(=O)(=O)N5CCCCC5 |
| Molar mass | 506.23516 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.17453 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.633332 |
| InChI | InChI=1/C28H36N4O3S/c1-20-8-10-24(17-21(20)2)29-28(33)23-7-6-14-31(19-23)27-13-9-22-18-25(11-12-26(22)30-27)36(34,35)32-15-4-3-5-16-32/h8-13,17-18,23,27,30H,3-7,14-16,19H2,1-2H3,(H,29,33)/t23-,27+/m1/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1919.357327 |
| Input SMILES | O=C([C@@H]1CCCN(C1)c1ccc2c(n1)ccc(c2)S(=O)(=O)N1CCCCC1)Nc1ccc(c(c1)C)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C28H36N4O3S/c1-20-8-10-24(17-21(20)2)29-28(33)23-7-6-14-31(19-23)27-13-9-22-18-25(11-12-26(22)30-27)36(34,35)32-15-4-3-5-16-32/h8-13,17-18,23,27,30H,3-7,14-16,19H2,1-2H3,(H,29,33)/t23-,27+/m1/s1 |
| Total Energy | -1919.326581 |
| Entropy | 3.325742D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1919.325637 |
| Standard InChI Key | InChIKey=XGQSKNMAPUYOOE-KCWPFWIISA-N |
| Final Isomeric SMILES | Cc1ccc(NC(=O)[C@@H]2CCCN(C2)[C@@H]3Nc4ccc(cc4C=C3)[S](=O)(=O)N5CCCCC5)cc1C |
| SMILES | O=C([C@@H]1CCCN(C1)[C@H]1C=Cc2c(N1)ccc(c2)S(=O)(=O)N1CCCCC1)Nc1ccc(c(c1)C)C |
| Gibbs energy | -1919.424794 |
| Thermal correction to Energy | 0.664077 |
| Thermal correction to Enthalpy | 0.665021 |
| Thermal correction to Gibbs energy | 0.565864 |
