| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c(c(n(n1)c2ccccc2)Oc3ccccc3)C[NH+](C[C@@H](COC(C)C)O)C(C)C |
| Molar mass | 452.29132 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.54923 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.66439 |
| InChI | InChI=1/C27H38N3O3/c1-6-26-25(18-29(20(2)3)17-23(31)19-32-21(4)5)27(33-24-15-11-8-12-16-24)30(28-26)22-13-9-7-10-14-22/h7-16,20-21,23,29,31H,6,17-19H2,1-5H3/t23-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1431.60543 |
| Input SMILES | CCc1nn(c(c1C[NH+](C(C)C)C[C@@H](COC(C)C)O)Oc1ccccc1)c1ccccc1 |
| Number of orbitals | 571 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C27H38N3O3/c1-6-26-25(18-29(20(2)3)17-23(31)19-32-21(4)5)27(33-24-15-11-8-12-16-24)30(28-26)22-13-9-7-10-14-22/h7-16,20-21,23,29,31H,6,17-19H2,1-5H3/t23-/m0/s1 |
| Total Energy | -1431.573442 |
| Entropy | 3.387657D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1431.572498 |
| Standard InChI Key | InChIKey=QOABUXQTCDTAAI-QHCPKHFHSA-N |
| Final Isomeric SMILES | CC[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C](O[C]3[CH][CH][CH][CH][CH]3)[C]1C[NH](C[C@H](O)COC(C)C)C(C)C |
| SMILES | CC[C]1[N][N@@]([C]([C]1C[NH](C(C)C)C[C@@H](COC(C)C)O)O[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1431.673501 |
| Thermal correction to Energy | 0.696378 |
| Thermal correction to Enthalpy | 0.697322 |
| Thermal correction to Gibbs energy | 0.596319 |
