| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccccc1N/C(=N\C(=O)c2ccc(cc2)Cl)/NCCC3=c4ccccc4=[NH+]C3 |
| Molar mass | 445.17951 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.07082 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.510766 |
| InChI | InChI=1/C26H26ClN4O/c1-2-18-7-3-5-9-23(18)30-26(31-25(32)19-11-13-21(27)14-12-19)28-16-15-20-17-29-24-10-6-4-8-22(20)24/h3-14,29H,2,15-17H2,1H3,(H2,28,30,31,32)/f/h28,30H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1751.169216 |
| Input SMILES | CCc1ccccc1N/C(=N\C(=O)c1ccc(cc1)Cl)/NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C26H26ClN4O/c1-2-18-7-3-5-9-23(18)30-26(31-25(32)19-11-13-21(27)14-12-19)28-16-15-20-17-29-24-10-6-4-8-22(20)24/h3-14,29H,2,15-17H2,1H3,(H2,28,30,31,32) |
| Total Energy | -1751.142274 |
| Entropy | 3.052926D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1751.14133 |
| Standard InChI Key | InChIKey=PLQJLEPVAORMQO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][CH][C]1N[C]([N]C(=O)[C]2[CH][CH][C](Cl)[CH][CH]2)NCCC3=C4C=CC=C[C]4NC3 |
| SMILES | CC[C]1[CH][CH][CH][CH][C]1[NH][C]([N][C](=O)[C]1[CH][CH][C]([CH][CH]1)Cl)NCCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1751.232353 |
| Thermal correction to Energy | 0.537708 |
| Thermal correction to Enthalpy | 0.538652 |
| Thermal correction to Gibbs energy | 0.447629 |
