| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)COc2ccccc2/C=C/c3nc4ccccc4c(=O)n3c5ccc(cc5)C(=O)[O-] |
| Molar mass | 473.15013 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.47003 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.472489 |
| InChI | InChI=1/C30H21N2O4/c33-29-25-11-5-6-12-26(25)31-28(32(29)24-17-14-23(15-18-24)30(34)35)19-16-22-10-4-7-13-27(22)36-20-21-8-2-1-3-9-21/h1-19H,20H2/b19-16+ |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1556.227637 |
| Input SMILES | [O-]C(=O)c1ccc(cc1)n1c(/C=C/c2ccccc2OCc2ccccc2)nc2c(c1=O)cccc2 |
| Number of orbitals | 582 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C30H21N2O4/c33-29-25-11-5-6-12-26(25)31-28(32(29)24-17-14-23(15-18-24)30(34)35)19-16-22-10-4-7-13-27(22)36-20-21-8-2-1-3-9-21/h1-19H,20H2/b19-16+ |
| Total Energy | -1556.200349 |
| Entropy | 3.098373D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1556.199404 |
| Standard InChI Key | InChIKey=MBXUOIZKBQXVGR-KNTRCKAVSA-N |
| Final Isomeric SMILES | O=C1[C]2[CH][CH][CH][CH][C]2N=C(\C=C\[C]3[CH][CH][CH][CH][C]3OC[C]4[CH][CH][CH][CH][CH]4)N1[C]5[CH][CH][C]([CH][CH]5)[C](=O)=O |
| SMILES | O=[C](=O)[C]1[CH][CH][C]([CH][CH]1)N1C(=N[C]2[C]([CH][CH][CH][CH]2)C1=O)/C=C/[C]1[CH][CH][CH][CH][C]1OC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1556.291782 |
| Thermal correction to Energy | 0.499777 |
| Thermal correction to Enthalpy | 0.500722 |
| Thermal correction to Gibbs energy | 0.408344 |
