| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)cccc2NCC(=O)N/N=C\3/c4cc(ccc4NC3=O)[N+](=O)[O-] |
| Molar mass | 389.1124 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.94893 |
| Number of basis functions | 465 |
| Zero Point Vibrational Energy | 0.355901 |
| InChI | InChI=1/C20H15N5O4/c26-18(11-21-16-7-3-5-12-4-1-2-6-14(12)16)23-24-19-15-10-13(25(28)29)8-9-17(15)22-20(19)27/h1-10,21H,11H2,(H,23,26)(H,22,24,27)/f/h22-23H/b24-19- |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1337.328025 |
| Input SMILES | O=C(CNc1cccc2c1cccc2)N/N=C/1\C(=O)Nc2c1cc(cc2)[N+](=O)[O-] |
| Number of orbitals | 465 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C20H15N5O4/c26-18(11-21-16-7-3-5-12-4-1-2-6-14(12)16)23-24-19-15-10-13(25(28)29)8-9-17(15)22-20(19)27/h1-10,21H,11H2,(H,23,26)(H,22,24,27) |
| Total Energy | -1337.306332 |
| Entropy | 2.594332D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1337.305388 |
| Standard InChI Key | InChIKey=YCQVFVXXPVBJPL-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]2NC(=O)\C(=N/NC(=O)CN[C]3[CH]C=C[C]4C=CC=C[C]34)[C]2[CH]1 |
| SMILES | O=C(CN[C]1[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)N/N=C/1\C(=O)N[C]2[C]1[CH][C]([CH][CH]2)[N]([O])[O] |
| Gibbs energy | -1337.382738 |
| Thermal correction to Energy | 0.377593 |
| Thermal correction to Enthalpy | 0.378538 |
| Thermal correction to Gibbs energy | 0.301187 |
