| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@H]2c5ccc(cc5)Cl |
| Molar mass | 401.14207 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.10076 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.445525 |
| InChI | InChI=1/C25H22ClN2O/c1-16-6-2-3-7-19(16)25(29)28-15-14-21-20-8-4-5-9-22(20)27-23(21)24(28)17-10-12-18(26)13-11-17/h2-13,23-24,27H,14-15H2,1H3/t23-,24-/m0/s1 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1602.129487 |
| Input SMILES | Clc1ccc(cc1)[C@@H]1N(CCC2=c3c(=[NH+][C@H]12)cccc3)C(=O)c1ccccc1C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C25H22ClN2O/c1-16-6-2-3-7-19(16)25(29)28-15-14-21-20-8-4-5-9-22(20)27-23(21)24(28)17-10-12-18(26)13-11-17/h2-13,23-24,27H,14-15H2,1H3/t23-,24-/m0/s1 |
| Total Energy | -1602.107172 |
| Entropy | 2.593225D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1602.106228 |
| Standard InChI Key | InChIKey=VWQNYQQDHVZLIK-ZEQRLZLVSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1C(=O)N2CCC3=C4C=CC=C[C]4N[C@@H]3[C@@H]2[C]5[CH][CH][C](Cl)[CH][CH]5 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N(CCC2=[C]3[C]([NH][C@H]12)[CH]=[CH][CH]=[CH]3)C(=O)[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -1602.183545 |
| Thermal correction to Energy | 0.46784 |
| Thermal correction to Enthalpy | 0.468784 |
| Thermal correction to Gibbs energy | 0.391467 |
