| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C[NH+](Cc1c(nn(c1Oc2ccccc2Cl)c3ccccc3)C)C[C@@H]4CCCO4)O |
| Molar mass | 470.22104 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.68012 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.603063 |
| InChI | InChI=1/C26H33ClN3O3/c1-3-21(31)16-29(17-22-12-9-15-32-22)18-23-19(2)28-30(20-10-5-4-6-11-20)26(23)33-25-14-8-7-13-24(25)27/h4-8,10-11,13-14,21-22,29,31H,3,9,12,15-18H2,1-2H3/t21-,22+/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1850.375709 |
| Input SMILES | CC[C@H](C[NH+](Cc1c(C)nn(c1Oc1ccccc1Cl)c1ccccc1)C[C@@H]1CCCO1)O |
| Number of orbitals | 565 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C26H33ClN3O3/c1-3-21(31)16-29(17-22-12-9-15-32-22)18-23-19(2)28-30(20-10-5-4-6-11-20)26(23)33-25-14-8-7-13-24(25)27/h4-8,10-11,13-14,21-22,29,31H,3,9,12,15-18H2,1-2H3/t21-,22+/m1/s1 |
| Total Energy | -1850.345523 |
| Entropy | 3.280899D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1850.344579 |
| Standard InChI Key | InChIKey=TUXAHOUEQPHNAZ-YADHBBJMSA-N |
| Final Isomeric SMILES | CC[C@@H](O)C[NH](C[C]1[C](C)[N]N([C]2[CH][CH][CH][CH][CH]2)[C]1O[C]3[CH][CH][CH][CH][C]3Cl)C[C@@H]4CCCO4 |
| SMILES | CC[C@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][CH][CH][C]1Cl)[C]1[CH][CH][CH][CH][CH]1)C)C[C@@H]1CCCO1)O |
| Gibbs energy | -1850.442399 |
| Thermal correction to Energy | 0.633249 |
| Thermal correction to Enthalpy | 0.634193 |
| Thermal correction to Gibbs energy | 0.536373 |
