| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c3ccccc3[nH]c2[C@H]4N1C(=O)c5c4cccc5 |
| Molar mass | 486.26309 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.41262 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.634774 |
| InChI | InChI=1/C29H34N4O3/c1-4-5-14-30-27(34)23(15-17(2)3)32-28(35)24-16-21-18-10-8-9-13-22(18)31-25(21)26-19-11-6-7-12-20(19)29(36)33(24)26/h6-13,17,23-24,26,31H,4-5,14-16H2,1-3H3,(H,30,34)(H,32,35)/t23-,24+,26-/m0/s1/f/h30,32H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1559.823165 |
| Input SMILES | CCCCNC(=O)[C@@H](NC(=O)[C@H]1Cc2c([C@H]3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C29H34N4O3/c1-4-5-14-30-27(34)23(15-17(2)3)32-28(35)24-16-21-18-10-8-9-13-22(18)31-25(21)26-19-11-6-7-12-20(19)29(36)33(24)26/h6-13,17,23-24,26,31H,4-5,14-16H2,1-3H3,(H,30,34)(H,32,35)/t23-,24+,26-/m0/s1 |
| Total Energy | -1559.790866 |
| Entropy | 3.466745D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1559.789921 |
| Standard InChI Key | InChIKey=QRKHJFAPDSIYQQ-GSLIJJQTSA-N |
| Final Isomeric SMILES | CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]4N1C(=O)c5ccccc45 |
| SMILES | CCCCNC(=O)[C@@H](NC(=O)[C@H]1Cc2c([C@H]3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)CC(C)C |
| Gibbs energy | -1559.893282 |
| Thermal correction to Energy | 0.667073 |
| Thermal correction to Enthalpy | 0.668017 |
| Thermal correction to Gibbs energy | 0.564657 |
