| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1C(=O)/N=C(\Nc2cccc(c2C)Cl)/[N-]CCC3=c4ccccc4=[NH+]C3 |
| Molar mass | 444.17169 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.88822 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.49351 |
| InChI | InChI=1/C26H25ClN4O/c1-17-8-3-4-9-20(17)25(32)31-26(30-23-13-7-11-22(27)18(23)2)28-15-14-19-16-29-24-12-6-5-10-21(19)24/h3-13,29H,14-16H2,1-2H3,(H,28,30,31)/f/h30H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1750.693343 |
| Input SMILES | Cc1c(cccc1Cl)N/C(=N\C(=O)c1ccccc1C)/[N-]CCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 534 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C26H25ClN4O/c1-17-8-3-4-9-20(17)25(32)31-26(30-23-13-7-11-22(27)18(23)2)28-15-14-19-16-29-24-12-6-5-10-21(19)24/h3-13,29H,14-16H2,1-2H3,(H,28,30,31) |
| Total Energy | -1750.666177 |
| Entropy | 3.097803D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1750.665233 |
| Standard InChI Key | InChIKey=JYVSEALQVAGPGY-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1[C]([O])[N]C(N[C]2[CH][CH][CH][C](Cl)[C]2C)=NCC[C]3CN[C]4C=CC=C[C]34 |
| SMILES | C[C]1[CH][CH][CH][CH][C]1[C]([N][C](=N\CC[C]1[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)\N[C]1[CH][CH][CH][C]([C]1C)Cl)[O] |
| Gibbs energy | -1750.757594 |
| Thermal correction to Energy | 0.520677 |
| Thermal correction to Enthalpy | 0.521621 |
| Thermal correction to Gibbs energy | 0.429259 |
