| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccccc2)Oc3ccc(cc3F)F)C[NH+](CCOC)C[C@@H](COCC(C)C)O |
| Molar mass | 504.26739 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.43631 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.653514 |
| InChI | InChI=1/C27H36F2N3O4/c1-19(2)17-35-18-23(33)15-31(12-13-34-4)16-24-20(3)30-32(22-8-6-5-7-9-22)27(24)36-26-11-10-21(28)14-25(26)29/h5-11,14,19,23,31,33H,12-13,15-18H2,1-4H3/t23-/m0/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1704.160691 |
| Input SMILES | COCC[NH+](Cc1c(C)nn(c1Oc1ccc(cc1F)F)c1ccccc1)C[C@@H](COCC(C)C)O |
| Number of orbitals | 612 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C27H36F2N3O4/c1-19(2)17-35-18-23(33)15-31(12-13-34-4)16-24-20(3)30-32(22-8-6-5-7-9-22)27(24)36-26-11-10-21(28)14-25(26)29/h5-11,14,19,23,31,33H,12-13,15-18H2,1-4H3/t23-/m0/s1 |
| Total Energy | -1704.125912 |
| Entropy | 3.654603D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1704.124968 |
| Standard InChI Key | InChIKey=JCMCQLGKIJLUKR-QHCPKHFHSA-N |
| Final Isomeric SMILES | COCC[NH](C[C]1[C](C)[N]N([C]2[CH][CH][CH][CH][CH]2)[C]1O[C]3[CH][CH][C](F)[CH][C]3F)C[C@H](O)COCC(C)C |
| SMILES | COCC[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][C]([CH][C]1F)F)[C]1[CH][CH][CH][CH][CH]1)C)C[C@@H](COCC(C)C)O |
| Gibbs energy | -1704.23393 |
| Thermal correction to Energy | 0.688293 |
| Thermal correction to Enthalpy | 0.689237 |
| Thermal correction to Gibbs energy | 0.580275 |
