| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)[C@H](C(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C)NC(=O)c2ccccc2 |
| Molar mass | 459.21918 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.70352 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.588857 |
| InChI | InChI=1/C24H33N3O4S/c1-6-17(2)21(26-22(28)18-12-8-7-9-13-18)23(29)25-16-19-14-10-11-15-20(19)32(30,31)27-24(3,4)5/h7-15,17,21H,6,16H2,1-5H3,(H,25,29)(H,26,28)(H,27,30,31)/t17-,21+/m0/s1/f/h25-27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1787.761308 |
| Input SMILES | CC[C@@H]([C@H](C(=O)NCc1ccccc1S(=O)(=O)NC(C)(C)C)NC(=O)c1ccccc1)C |
| Number of orbitals | 550 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C24H33N3O4S/c1-6-17(2)21(26-22(28)18-12-8-7-9-13-18)23(29)25-16-19-14-10-11-15-20(19)32(30,31)27-24(3,4)5/h7-15,17,21H,6,16H2,1-5H3,(H,25,29)(H,26,28)(H,27,30,31)/t17-,21+/m0/s1 |
| Total Energy | -1787.730528 |
| Entropy | 3.262687D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1787.729583 |
| Standard InChI Key | InChIKey=OZUYKBUMMWMEQC-LAUBAEHRSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C@@H](NC(=O)[C]1[CH][CH][CH][CH][CH]1)C(=O)NC[C]2[CH][CH][CH][CH][C]2[S]([O])(=O)NC(C)(C)C |
| SMILES | CC[C@@H]([C@H](C(=O)NC[C]1[CH][CH][CH][CH][C]1[S@]([O])(=O)NC(C)(C)C)NC(=O)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1787.82686 |
| Thermal correction to Energy | 0.619638 |
| Thermal correction to Enthalpy | 0.620582 |
| Thermal correction to Gibbs energy | 0.523306 |
