| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CN(Cc2[nH]c(=O)c3ccccc3n2)C(=O)c4ccc(c(c4)[N+](=O)[O-])Br |
| Molar mass | 492.04332 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49208 |
| Number of basis functions | 529 |
| Zero Point Vibrational Energy | 0.397135 |
| InChI | InChI=1/C23H17BrN4O4/c24-18-11-10-16(12-20(18)28(31)32)23(30)27(13-15-6-2-1-3-7-15)14-21-25-19-9-5-4-8-17(19)22(29)26-21/h1-12H,13-14H2,(H,25,26,29)/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -3967.537095 |
| Input SMILES | O=C(c1ccc(c(c1)[N+](=O)[O-])Br)N(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccccc1 |
| Number of orbitals | 529 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C23H17BrN4O4/c24-18-11-10-16(12-20(18)28(31)32)23(30)27(13-15-6-2-1-3-7-15)14-21-25-19-9-5-4-8-17(19)22(29)26-21/h1-12H,13-14H2,(H,25,26,29) |
| Total Energy | -3967.512226 |
| Entropy | 2.904746D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3967.511282 |
| Standard InChI Key | InChIKey=GTIBPKWWGRYEAP-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]N([O])[C]1[CH][C]([CH][CH][C]1Br)C(=O)N(C[C]2[CH][CH][CH][CH][CH]2)CC3=N[C]4[CH][CH][CH][CH][C]4C(=O)N3 |
| SMILES | O=C([C]1[CH][CH][C]([C]([CH]1)[N]([O])[O])Br)N(CC1=N[C]2[C]([CH][CH][CH][CH]2)C(=O)N1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -3967.597887 |
| Thermal correction to Energy | 0.422004 |
| Thermal correction to Enthalpy | 0.422948 |
| Thermal correction to Gibbs energy | 0.336342 |
