| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCOc1c(cccc1Cl)NC(=O)/C(=C/c2ccco2)/n3c(nnn3)c4ccccc4 |
| Molar mass | 465.12038 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01806 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.43823 |
| InChI | InChI=1/C23H20ClN5O4/c1-31-13-14-33-21-18(24)10-5-11-19(21)25-23(30)20(15-17-9-6-12-32-17)29-22(26-27-28-29)16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,25,30)/b20-15-/f/h25H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1913.25088 |
| Input SMILES | COCCOc1c(cccc1Cl)NC(=O)/C(=C/c1ccco1)/n1nnnc1c1ccccc1 |
| Number of orbitals | 539 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C23H20ClN5O4/c1-31-13-14-33-21-18(24)10-5-11-19(21)25-23(30)20(15-17-9-6-12-32-17)29-22(26-27-28-29)16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,25,30)/b20-15- |
| Total Energy | -1913.223644 |
| Entropy | 3.041523D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1913.2227 |
| Standard InChI Key | InChIKey=FRBWJZVLTBIDHS-HKWRFOASSA-N |
| Final Isomeric SMILES | COCCO[C]1[C](Cl)[CH][CH][CH][C]1NC(=O)\C(=C\c2occc2)N3[N][N][N][C]3[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | COCCO[C]1[C]([CH][CH][CH][C]1Cl)NC(=O)/C(=C/C1=[CH][CH]=CO1)/N1[N][N][N][C]1[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1913.313383 |
| Thermal correction to Energy | 0.465465 |
| Thermal correction to Enthalpy | 0.466409 |
| Thermal correction to Gibbs energy | 0.375726 |
