| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)[N+](=O)[O-])C(=O)Nc4ccc(cc4C(=O)[O-])Br |
| Molar mass | 507.97804 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.10892 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.323812 |
| InChI | InChI=1/C22H11BrN3O7/c23-12-4-7-18(17(9-12)22(30)31)24-19(27)11-2-1-3-13(8-11)25-20(28)15-6-5-14(26(32)33)10-16(15)21(25)29/h1-10H,(H,24,27)/f/h24H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -4096.485995 |
| Input SMILES | Brc1ccc(c(c1)C(=O)[O-])NC(=O)c1cccc(c1)N1C(=O)c2c(C1=O)cc(cc2)[N+](=O)[O-] |
| Number of orbitals | 532 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C22H11BrN3O7/c23-12-4-7-18(17(9-12)22(30)31)24-19(27)11-2-1-3-13(8-11)25-20(28)15-6-5-14(26(32)33)10-16(15)21(25)29/h1-10H,(H,24,27) |
| Total Energy | -4096.460771 |
| Entropy | 2.989871D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4096.459826 |
| Standard InChI Key | InChIKey=DKIDCIIRUZQQBE-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][C]2[C]([CH]1)C(=O)N([C]3[CH][CH][CH][C]([CH]3)C(=O)N[C]4[CH][CH][C](Br)[CH][C]4C([O])=O)C2=O |
| SMILES | Br[C]1[CH][CH][C]([C]([CH]1)[C]([O])=O)[NH][C](=O)[C]1[CH][CH][CH][C]([CH]1)N1C(=O)[C]2[C]([CH][C]([CH][CH]2)[N]([O])[O])C1=O |
| Gibbs energy | -4096.548969 |
| Thermal correction to Energy | 0.349036 |
| Thermal correction to Enthalpy | 0.349981 |
| Thermal correction to Gibbs energy | 0.260837 |
