| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C2=NN=C[C@@H]2C[NH+]3CCC(CC3)C(c4ccccc4)(c5ccccc5)O |
| Molar mass | 438.25454 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25017 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.597637 |
| InChI | InChI=1/C29H32N3O/c1-22-12-14-23(15-13-22)28-24(20-30-31-28)21-32-18-16-27(17-19-32)29(33,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,20,24,27,32-33H,16-19,21H2,1H3/t24-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1354.174283 |
| Input SMILES | Cc1ccc(cc1)C1=NN=C[C@@H]1C[NH+]1CCC(CC1)C(c1ccccc1)(c1ccccc1)O |
| Number of orbitals | 559 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C29H32N3O/c1-22-12-14-23(15-13-22)28-24(20-30-31-28)21-32-18-16-27(17-19-32)29(33,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,20,24,27,32-33H,16-19,21H2,1H3/t24-/m1/s1 |
| Total Energy | -1354.147101 |
| Entropy | 3.018045D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1354.146157 |
| Standard InChI Key | InChIKey=FXTPHTZNFNQJOW-XMMPIXPASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C2=NN=C[C@@H]2C[NH]3CC[C@H](CC3)C(O)([C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)C1=NN=C[C@@H]1C[NH]1CC[C@H](CC1)C([C]1[CH][CH][CH][CH][CH]1)([C]1[CH][CH][CH][CH][CH]1)O |
| Gibbs energy | -1354.23614 |
| Thermal correction to Energy | 0.624819 |
| Thermal correction to Enthalpy | 0.625763 |
| Thermal correction to Gibbs energy | 0.535781 |
