| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(no1)NC(=O)CCC(=O)N(CCOC)[C@@H](c2cccc(c2OC)OC)C(=O)NC(C)(C)C |
| Molar mass | 504.2584 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.03523 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.64822 |
| InChI | InChI=1/C25H36N4O7/c1-16-15-19(28-36-16)26-20(30)11-12-21(31)29(13-14-33-5)22(24(32)27-25(2,3)4)17-9-8-10-18(34-6)23(17)35-7/h8-10,15,22H,11-14H2,1-7H3,(H,27,32)(H,26,28,30)/t22-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1708.809853 |
| Input SMILES | COCCN([C@@H](c1cccc(c1OC)OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1noc(c1)C |
| Number of orbitals | 612 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C25H36N4O7/c1-16-15-19(28-36-16)26-20(30)11-12-21(31)29(13-14-33-5)22(24(32)27-25(2,3)4)17-9-8-10-18(34-6)23(17)35-7/h8-10,15,22H,11-14H2,1-7H3,(H,27,32)(H,26,28,30)/t22-/m0/s1 |
| Total Energy | -1708.772867 |
| Entropy | 3.785142D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1708.771923 |
| Standard InChI Key | InChIKey=JIZGTJZHSNEZTK-QFIPXVFZSA-N |
| Final Isomeric SMILES | COCCN([C@@H]([C]1[CH][CH][CH][C](OC)[C]1OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)N[C]2[N]OC(=C2)C |
| SMILES | COCCN([C@@H]([C]1[CH][CH][CH][C]([C]1OC)OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)N[C]1[N]OC(=[CH]1)C |
| Gibbs energy | -1708.884777 |
| Thermal correction to Energy | 0.685205 |
| Thermal correction to Enthalpy | 0.686149 |
| Thermal correction to Gibbs energy | 0.573295 |
