| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(ccc1F)[C@H]2[C@H]3C(=c4ccccc4=[NH+]3)CCN2Cc5ccccn5 |
| Molar mass | 388.18252 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.05695 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.459916 |
| InChI | InChI=1/C24H23FN3O/c1-29-22-14-16(9-10-20(22)25)24-23-19(18-7-2-3-8-21(18)27-23)11-13-28(24)15-17-6-4-5-12-26-17/h2-10,12,14,23-24,27H,11,13,15H2,1H3/t23-,24+/m1/s1 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1259.193804 |
| Input SMILES | COc1cc(ccc1F)[C@@H]1N(CCC2=c3c(=[NH+][C@@H]12)cccc3)Cc1ccccn1 |
| Number of orbitals | 481 |
| Number of virtual orbitals | 379 |
| Standard InChI | InChI=1S/C24H23FN3O/c1-29-22-14-16(9-10-20(22)25)24-23-19(18-7-2-3-8-21(18)27-23)11-13-28(24)15-17-6-4-5-12-26-17/h2-10,12,14,23-24,27H,11,13,15H2,1H3/t23-,24+/m1/s1 |
| Total Energy | -1259.171512 |
| Entropy | 2.597350D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1259.170568 |
| Standard InChI Key | InChIKey=JWVKGUDJDQSHHK-RPWUZVMVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1F)[C@H]2[C@@H]3N[C]4C=CC=CC4=C3CCN2C[C]5[CH][CH][CH][CH][N]5 |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1F)[C@@H]1N(CCC2=[C]3[C]([NH][C@@H]12)[CH]=[CH][CH]=[CH]3)C[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -1259.248008 |
| Thermal correction to Energy | 0.482208 |
| Thermal correction to Enthalpy | 0.483152 |
| Thermal correction to Gibbs energy | 0.405712 |
