| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(c(c1)[N+](=O)[O-])C(=O)N(C2=O)CCC(=O)OCc3cc(=O)n4cc(ccc4n3)Br |
| Molar mass | 502.01241 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.14756 |
| Number of basis functions | 525 |
| Zero Point Vibrational Energy | 0.366583 |
| InChI | InChI=1/C20H15BrN4O7/c21-11-4-5-15-22-12(8-16(26)24(15)9-11)10-32-17(27)6-7-23-19(28)13-2-1-3-14(25(30)31)18(13)20(23)29/h1-5,8-9,24H,6-7,10H2,(H,22,26)/f/h22H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -4077.254042 |
| Input SMILES | O=C(CCN1C(=O)c2c(C1=O)cccc2[N+](=O)[O-])OCc1cc(=O)n2c(n1)ccc(c2)Br |
| Number of orbitals | 525 |
| Number of virtual orbitals | 398 |
| Standard InChI | InChI=1S/C20H15BrN4O7/c21-11-4-5-15-22-12(8-16(26)24(15)9-11)10-32-17(27)6-7-23-19(28)13-2-1-3-14(25(30)31)18(13)20(23)29/h1-5,8-9,24H,6-7,10H2,(H,22,26) |
| Total Energy | -4077.227383 |
| Entropy | 3.090122D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4077.226439 |
| Standard InChI Key | InChIKey=JINSUQGCFMCBBC-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][CH][CH][C]2[C]1C(=O)N(CCC(=O)OCC3=CC(=O)[NH]4C=C(Br)[CH][CH][C]4N3)C2=O |
| SMILES | O=C(CCN1C(=O)[C]2[C]([CH][CH][CH][C]2[N]([O])[O])C1=O)OCC1=[CH][C](=O)[NH]2[C]([CH][CH][C](=C2)Br)N1 |
| Gibbs energy | -4077.318571 |
| Thermal correction to Energy | 0.393242 |
| Thermal correction to Enthalpy | 0.394186 |
| Thermal correction to Gibbs energy | 0.302054 |
