| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@@H](C(=O)N1CCC(CC1)C(=O)Nc2ccc3c(c2)OCO3)N4C(=O)[C@@H]5CC=CC[C@@H]5C4=O |
| Molar mass | 495.23694 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.59141 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.62322 |
| InChI | InChI=1/C27H33N3O6/c1-16(2)13-21(30-25(32)19-5-3-4-6-20(19)26(30)33)27(34)29-11-9-17(10-12-29)24(31)28-18-7-8-22-23(14-18)36-15-35-22/h3-4,7-8,14,16-17,19-21H,5-6,9-13,15H2,1-2H3,(H,28,31)/t19-,20+,21-/m0/s1/f/h28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1653.615616 |
| Input SMILES | CC(C[C@H](N1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)C(=O)N1CCC(CC1)C(=O)Nc1ccc2c(c1)OCO2)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C27H33N3O6/c1-16(2)13-21(30-25(32)19-5-3-4-6-20(19)26(30)33)27(34)29-11-9-17(10-12-29)24(31)28-18-7-8-22-23(14-18)36-15-35-22/h3-4,7-8,14,16-17,19-21H,5-6,9-13,15H2,1-2H3,(H,28,31)/t19-,20+,21-/m0/s1 |
| Total Energy | -1653.584254 |
| Entropy | 3.414858D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1653.583309 |
| Standard InChI Key | InChIKey=PMKLVQXYRMQLLJ-HBMCJLEFSA-N |
| Final Isomeric SMILES | CC(C)C[C@H](N1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(=O)N3CC[C@H](CC3)C(=O)Nc4ccc5OCOc5c4 |
| SMILES | CC(C[C@H](N1C(=O)[C@@H]2[C@H](C1=O)CC=CC2)C(=O)N1CC[C@H](CC1)C(=O)Nc1ccc2c(c1)OCO2)C |
| Gibbs energy | -1653.685123 |
| Thermal correction to Energy | 0.654582 |
| Thermal correction to Enthalpy | 0.655526 |
| Thermal correction to Gibbs energy | 0.553713 |
