| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@@H](c1ccccc1)NC(=O)Nc2ccc(cc2)C(=O)NC3CCCC3 |
| Molar mass | 379.22598 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.51604 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.523617 |
| InChI | InChI=1/C23H29N3O2/c1-16(2)21(17-8-4-3-5-9-17)26-23(28)25-20-14-12-18(13-15-20)22(27)24-19-10-6-7-11-19/h3-5,8-9,12-16,19,21H,6-7,10-11H2,1-2H3,(H,24,27)(H2,25,26,28)/t21-/m0/s1/f/h24-26H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1200.47407 |
| Input SMILES | CC([C@@H](c1ccccc1)NC(=O)Nc1ccc(cc1)C(=O)NC1CCCC1)C |
| Number of orbitals | 478 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C23H29N3O2/c1-16(2)21(17-8-4-3-5-9-17)26-23(28)25-20-14-12-18(13-15-20)22(27)24-19-10-6-7-11-19/h3-5,8-9,12-16,19,21H,6-7,10-11H2,1-2H3,(H,24,27)(H2,25,26,28)/t21-/m0/s1 |
| Total Energy | -1200.448192 |
| Entropy | 2.996143D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1200.447248 |
| Standard InChI Key | InChIKey=RIYRXHUEJNOTMC-NRFANRHFSA-N |
| Final Isomeric SMILES | CC(C)[C@H](NC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NC2CCCC2)[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | CC([C@@H]([C]1[CH][CH][CH][CH][CH]1)NC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)NC1CCCC1)C |
| Gibbs energy | -1200.536578 |
| Thermal correction to Energy | 0.549495 |
| Thermal correction to Enthalpy | 0.550439 |
| Thermal correction to Gibbs energy | 0.461109 |
