| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)c2ccc3c(c2)[nH]c(n3)/C=C/c4[nH]c5ccc(cc5n4)C(=O)c6ccccc6 |
| Molar mass | 468.15863 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.15792 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.465049 |
| InChI | InChI=1/C30H20N4O2/c35-29(19-7-3-1-4-8-19)21-11-13-23-25(17-21)33-27(31-23)15-16-28-32-24-14-12-22(18-26(24)34-28)30(36)20-9-5-2-6-10-20/h1-18H,(H,31,33)(H,32,34)/b16-15+/f/h31,34H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1514.802678 |
| Input SMILES | O=C(c1ccc2c(c1)nc([nH]2)/C=C/c1[nH]c2c(n1)ccc(c2)C(=O)c1ccccc1)c1ccccc1 |
| Number of orbitals | 580 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C30H20N4O2/c35-29(19-7-3-1-4-8-19)21-11-13-23-25(17-21)33-27(31-23)15-16-28-32-24-14-12-22(18-26(24)34-28)30(36)20-9-5-2-6-10-20/h1-18H,(H,31,33)(H,32,34)/b16-15+ |
| Total Energy | -1514.77645 |
| Entropy | 2.985108D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1514.775506 |
| Standard InChI Key | InChIKey=YUKJCOZKUFPFLV-FOCLMDBBSA-N |
| Final Isomeric SMILES | O=C([C]1[CH][CH][CH][CH][CH]1)[C]2[CH][CH][C]3[N][C](N[C]3[CH]2)\C=C\C4=N[C]5[CH][C]([CH][CH][C]5N4)C(=O)[C]6[CH][CH][CH][CH][CH]6 |
| SMILES | O=C([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][C]2[C]([CH]1)N[C]([N]2)/C=C/C1=[N][C]2[C]([CH][CH][C]([CH]2)C(=O)[C]2[CH][CH][CH][CH][CH]2)N1 |
| Gibbs energy | -1514.864507 |
| Thermal correction to Energy | 0.491277 |
| Thermal correction to Enthalpy | 0.492221 |
| Thermal correction to Gibbs energy | 0.40322 |
