| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN([C@H](c1ccc(cc1)C)C(=O)NCS(=O)(=O)c2ccc(cc2)C)C(=O)c3ccccc3OC |
| Molar mass | 508.20319 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11358 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.598909 |
| InChI | InChI=1/C28H32N2O5S/c1-5-18-30(28(32)24-8-6-7-9-25(24)35-4)26(22-14-10-20(2)11-15-22)27(31)29-19-36(33,34)23-16-12-21(3)13-17-23/h6-17,26H,5,18-19H2,1-4H3,(H,29,31)/t26-/m1/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1959.023525 |
| Input SMILES | CCCN(C(=O)c1ccccc1OC)[C@H](c1ccc(cc1)C)C(=O)NCS(=O)(=O)c1ccc(cc1)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 473 |
| Standard InChI | InChI=1S/C28H32N2O5S/c1-5-18-30(28(32)24-8-6-7-9-25(24)35-4)26(22-14-10-20(2)11-15-22)27(31)29-19-36(33,34)23-16-12-21(3)13-17-23/h6-17,26H,5,18-19H2,1-4H3,(H,29,31)/t26-/m1/s1 |
| Total Energy | -1958.98933 |
| Entropy | 3.596780D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1958.988386 |
| Standard InChI Key | InChIKey=WTMAGABOSXAAQW-AREMUKBSSA-N |
| Final Isomeric SMILES | CCCN([C@H]([C]1[CH][CH][C](C)[CH][CH]1)C(=O)NC[S]([O])(=O)[C]2[CH][CH][C](C)[CH][CH]2)C(=O)[C]3[CH][CH][CH][CH][C]3OC |
| SMILES | CCCN(C(=O)[C]1[CH][CH][CH][CH][C]1OC)[C@H]([C]1[CH][CH][C]([CH][CH]1)C)C(=O)NC[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1959.095624 |
| Thermal correction to Energy | 0.633104 |
| Thermal correction to Enthalpy | 0.634048 |
| Thermal correction to Gibbs energy | 0.52681 |
