| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C/C(=N/Nc1nc2c(n1Cc3cccc(c3)Br)c(=O)[nH]c(=O)n2C)/c4ccc(cc4)[N+](=O)[O-] |
| Molar mass | 511.06036 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.21615 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.412664 |
| InChI | InChI=1/C21H18BrN7O4/c1-12(14-6-8-16(9-7-14)29(32)33)25-26-20-23-18-17(19(30)24-21(31)27(18)2)28(20)11-13-4-3-5-15(22)10-13/h3-10H,11H2,1-2H3,(H,23,26)(H,24,30,31)/b25-12-/f/h24,26H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -4055.694277 |
| Input SMILES | Brc1cccc(c1)Cn1c(N/N=C(\c2ccc(cc2)[N+](=O)[O-])/C)nc2c1c(=O)[nH]c(=O)n2C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C21H18BrN7O4/c1-12(14-6-8-16(9-7-14)29(32)33)25-26-20-23-18-17(19(30)24-21(31)27(18)2)28(20)11-13-4-3-5-15(22)10-13/h3-10H,11H2,1-2H3,(H,23,26)(H,24,30,31)/b25-12- |
| Total Energy | -4055.666554 |
| Entropy | 3.139292D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4055.665609 |
| Standard InChI Key | InChIKey=ZVDBTDVUSLQNCU-ROTLSHHCSA-N |
| Final Isomeric SMILES | CN1[C]2[N][C](N\N=C(C)/[C]3[CH][CH][C]([CH][CH]3)N([O])[O])N(C[C]4[CH][CH][CH][C](Br)[CH]4)[C]2C(=O)NC1=O |
| SMILES | O=C1NC(=O)[C]2[C]([N][C]([N]2C[C]2[CH][CH][CH][C]([CH]2)Br)N/N=C(\[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])/C)N1C |
| Gibbs energy | -4055.759207 |
| Thermal correction to Energy | 0.440387 |
| Thermal correction to Enthalpy | 0.441331 |
| Thermal correction to Gibbs energy | 0.347734 |
