| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](c1ccccc1)C(=O)N(C)[C@H]([C@@H](C)c2ccccc2)C(=O)NCS(=O)(=O)c3ccc(cc3)C |
| Molar mass | 506.22393 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.62597 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.626362 |
| InChI | InChI=1/C29H34N2O4S/c1-5-26(24-14-10-7-11-15-24)29(33)31(4)27(22(3)23-12-8-6-9-13-23)28(32)30-20-36(34,35)25-18-16-21(2)17-19-25/h6-19,22,26-27H,5,20H2,1-4H3,(H,30,32)/t22-,26-,27+/m0/s1/f/h30H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1923.183587 |
| Input SMILES | CC[C@H](C(=O)N([C@H]([C@H](c1ccccc1)C)C(=O)NCS(=O)(=O)c1ccc(cc1)C)C)c1ccccc1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C29H34N2O4S/c1-5-26(24-14-10-7-11-15-24)29(33)31(4)27(22(3)23-12-8-6-9-13-23)28(32)30-20-36(34,35)25-18-16-21(2)17-19-25/h6-19,22,26-27H,5,20H2,1-4H3,(H,30,32)/t22-,26-,27+/m0/s1 |
| Total Energy | -1923.150141 |
| Entropy | 3.463726D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1923.149197 |
| Standard InChI Key | InChIKey=HFRMRYQCGADONX-WDDWZANVSA-N |
| Final Isomeric SMILES | CC[C@@H]([C]1[CH][CH][CH][CH][CH]1)C(=O)N(C)[C@H]([C@@H](C)[C]2[CH][CH][CH][CH][CH]2)C(=O)NC[S]([O])(=O)[C]3[CH][CH][C](C)[CH][CH]3 |
| SMILES | CC[C@H](C(=O)N([C@H]([C@H]([C]1[CH][CH][CH][CH][CH]1)C)C(=O)NC[S@@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C)C)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1923.252468 |
| Thermal correction to Energy | 0.659808 |
| Thermal correction to Enthalpy | 0.660752 |
| Thermal correction to Gibbs energy | 0.557481 |
