| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Clc4cccc(N3CCN(C\C=C\CNC(=O)c2ccc(c1cccnc1)cc2)CC3)c4Cl |
| Molar mass | 480.14837 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.98161 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.513594 |
| InChI | InChI=1/C26H26Cl2N4O/c27-23-6-3-7-24(25(23)28)32-17-15-31(16-18-32)14-2-1-13-30-26(33)21-10-8-20(9-11-21)22-5-4-12-29-19-22/h1-12,19H,13-18H2,(H,30,33)/b2-1+/f/h30H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2210.803229 |
| Input SMILES | O=C(c1ccc(cc1)c1cccnc1)NC/C=C/CN1CCN(CC1)c1cccc(c1Cl)Cl |
| Number of orbitals | 555 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H26Cl2N4O/c27-23-6-3-7-24(25(23)28)32-17-15-31(16-18-32)14-2-1-13-30-26(33)21-10-8-20(9-11-21)22-5-4-12-29-19-22/h1-12,19H,13-18H2,(H,30,33)/b2-1+ |
| Total Energy | -2210.775427 |
| Entropy | 3.188596D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2210.774483 |
| Standard InChI Key | InChIKey=PAPJLFSOPBIPIF-OWOJBTEDSA-N |
| Final Isomeric SMILES | Cl[C]1[CH][CH][CH][C]([C]1Cl)N2CCN(CC2)C/C=C/CNC(=O)[C]3[CH][CH][C]([CH][CH]3)[C]4[CH][CH][CH][N][CH]4 |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)[C]1[CH][CH][CH][N][CH]1)NC/C=C/CN1CC[N@](CC1)[C]1[CH][CH][CH][C]([C]1Cl)Cl |
| Gibbs energy | -2210.869551 |
| Thermal correction to Energy | 0.541396 |
| Thermal correction to Enthalpy | 0.54234 |
| Thermal correction to Gibbs energy | 0.447271 |
