| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)NC(=O)[C@@H](c1ccc(cc1)N(C)C)N(Cc2ccco2)C(=O)[C@@H]3CCC(=O)N3 |
| Molar mass | 440.24236 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.61236 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.581612 |
| InChI | InChI=1/C24H32N4O4/c1-24(2,3)26-22(30)21(16-8-10-17(11-9-16)27(4)5)28(15-18-7-6-14-32-18)23(31)19-12-13-20(29)25-19/h6-11,14,19,21H,12-13,15H2,1-5H3,(H,25,29)(H,26,30)/t19-,21+/m0/s1/f/h25-26H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1444.143517 |
| Input SMILES | O=C1CC[C@H](N1)C(=O)N([C@H](c1ccc(cc1)N(C)C)C(=O)NC(C)(C)C)Cc1ccco1 |
| Number of orbitals | 544 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H32N4O4/c1-24(2,3)26-22(30)21(16-8-10-17(11-9-16)27(4)5)28(15-18-7-6-14-32-18)23(31)19-12-13-20(29)25-19/h6-11,14,19,21H,12-13,15H2,1-5H3,(H,25,29)(H,26,30)/t19-,21+/m0/s1 |
| Total Energy | -1444.113228 |
| Entropy | 3.244005D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1444.112284 |
| Standard InChI Key | InChIKey=HFQGBSPLHHERMX-PZJWPPBQSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)[C@@H](N(Cc2occc2)C(=O)[C@@H]3CCC(=O)N3)C(=O)NC(C)(C)C |
| SMILES | CN([C]1[CH][CH][C]([CH][CH]1)[C@H]([C]([NH]C(C)(C)C)=O)N(C(=O)[C@@H]1CCC(=O)N1)CC1=[CH][CH]=CO1)C |
| Gibbs energy | -1444.209004 |
| Thermal correction to Energy | 0.611901 |
| Thermal correction to Enthalpy | 0.612845 |
| Thermal correction to Gibbs energy | 0.516125 |
