| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@]12C[C@H](CC(C1)(C)C)[NH+](C2)CN3c4ccccc4/C(=N/NC(=O)COc5ccccc5OC)/C3=O |
| Molar mass | 491.26583 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.23574 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.650345 |
| InChI | InChI=1/C28H35N4O4/c1-27(2)13-19-14-28(3,16-27)17-31(19)18-32-21-10-6-5-9-20(21)25(26(32)34)30-29-24(33)15-36-23-12-8-7-11-22(23)35-4/h5-12,19,31H,13-18H2,1-4H3,(H,29,33)/b30-25-/t19-,28-/m0/s1/f/h29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1597.069833 |
| Input SMILES | COc1ccccc1OCC(=O)N/N=C\1/c2ccccc2N(C1=O)C[NH+]1C[C@]2(C[C@@H]1CC(C2)(C)C)C |
| Number of orbitals | 610 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C28H35N4O4/c1-27(2)13-19-14-28(3,16-27)17-31(19)18-32-21-10-6-5-9-20(21)25(26(32)34)30-29-24(33)15-36-23-12-8-7-11-22(23)35-4/h5-12,19,31H,13-18H2,1-4H3,(H,29,33)/b30-25-/t19-,28-/m0/s1 |
| Total Energy | -1597.039127 |
| Entropy | 3.253396D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1597.038182 |
| Standard InChI Key | InChIKey=QLPIBBQHIAMPEI-NPWMTOLESA-N |
| Final Isomeric SMILES | COc1ccccc1OCC(=O)N\N=C\2C(=O)N(C[NH]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c5ccccc25 |
| SMILES | COc1ccccc1OCC(=O)N/N=C\1/c2ccccc2N(C1=O)C[NH]1C[C@]2(C[C@@H]1CC(C2)(C)C)C |
| Gibbs energy | -1597.135182 |
| Thermal correction to Energy | 0.681051 |
| Thermal correction to Enthalpy | 0.681996 |
| Thermal correction to Gibbs energy | 0.584996 |
