Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[C@@]1(NC(=O)c2ccccc2O1)c3ccc(cc3)Br |
Molar mass | 317.00514 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.48964 |
Number of basis functions | 324 |
Zero Point Vibrational Energy | 0.255972 |
InChI | InChI=1/C15H12BrNO2/c1-15(10-6-8-11(16)9-7-10)17-14(18)12-4-2-3-5-13(12)19-15/h2-9H,1H3,(H,17,18)/t15-/m0/s1/f/h17H |
Number of occupied orbitals | 80 |
Energy at 0K | -3348.852276 |
Input SMILES | Brc1ccc(cc1)[C@@]1(C)NC(=O)c2c(O1)cccc2 |
Number of orbitals | 324 |
Number of virtual orbitals | 244 |
Standard InChI | InChI=1S/C15H12BrNO2/c1-15(10-6-8-11(16)9-7-10)17-14(18)12-4-2-3-5-13(12)19-15/h2-9H,1H3,(H,17,18)/t15-/m0/s1 |
Total Energy | -3348.837753 |
Entropy | 1.983129D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -3348.836808 |
Standard InChI Key | InChIKey=RUFWQOYBQPISMJ-HNNXBMFYSA-N |
Final Isomeric SMILES | C[C@@]1(NC(=O)[C]2[CH][CH][CH][CH][C]2O1)[C]3[CH][CH][C](Br)[CH][CH]3 |
SMILES | Br[C]1[CH][CH][C]([CH][CH]1)[C@@]1(C)NC(=O)[C]2[C]([CH][CH][CH][CH]2)O1 |
Gibbs energy | -3348.895935 |
Thermal correction to Energy | 0.270495 |
Thermal correction to Enthalpy | 0.27144 |
Thermal correction to Gibbs energy | 0.212313 |