Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1ccc(cc1)c2c(cn(n2)c3ccccc3)/C=N/NC(=O)CNC(=O)c4cccc(c4)Br |
Molar mass | 501.08004 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.63195 |
Number of basis functions | 550 |
Zero Point Vibrational Energy | 0.439063 |
InChI | InChI=1/C25H20BrN5O2/c26-21-11-7-10-19(14-21)25(33)27-16-23(32)29-28-15-20-17-31(22-12-5-2-6-13-22)30-24(20)18-8-3-1-4-9-18/h1-15,17H,16H2,(H,27,33)(H,29,32)/b28-15+/f/h27,29H |
Number of occupied orbitals | 128 |
Energy at 0K | -3949.758051 |
Input SMILES | O=C(CNC(=O)c1cccc(c1)Br)N/N=C/c1cn(nc1c1ccccc1)c1ccccc1 |
Number of orbitals | 550 |
Number of virtual orbitals | 422 |
Standard InChI | InChI=1S/C25H20BrN5O2/c26-21-11-7-10-19(14-21)25(33)27-16-23(32)29-28-15-20-17-31(22-12-5-2-6-13-22)30-24(20)18-8-3-1-4-9-18/h1-15,17H,16H2,(H,27,33)(H,29,32)/b28-15+ |
Total Energy | -3949.730901 |
Entropy | 3.149656D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -3949.729957 |
Standard InChI Key | InChIKey=FFIFQRMJXUKNAZ-RWPZCVJISA-N |
Final Isomeric SMILES | Br[C]1[CH][CH][CH][C]([CH]1)C(=O)NCC(=O)N\N=C\[C]2[CH]N([N][C]2[C]3[CH][CH][CH][CH][CH]3)[C]4[CH][CH][CH][CH][CH]4 |
SMILES | O=C(CNC(=O)[C]1[CH][CH][CH][C]([CH]1)Br)N/N=C/[C]1[CH][N@]([N][C]1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
Gibbs energy | -3949.823864 |
Thermal correction to Energy | 0.466212 |
Thermal correction to Enthalpy | 0.467157 |
Thermal correction to Gibbs energy | 0.37325 |