Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1cn[nH]c1[C@@H](c2cc3c(cc2F)NC(=O)CC3)Br |
Molar mass | 323.00695 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.09535 |
Number of basis functions | 322 |
Zero Point Vibrational Energy | 0.243676 |
InChI | InChI=1/C13H11BrFN3O/c14-13(10-3-4-16-18-10)8-5-7-1-2-12(19)17-11(7)6-9(8)15/h3-6,13H,1-2H2,(H,16,18)(H,17,19)/t13-/m1/s1/f/h17-18H |
Number of occupied orbitals | 81 |
Energy at 0K | -3405.992187 |
Input SMILES | O=C1CCc2c(N1)cc(c(c2)[C@H](c1ccn[nH]1)Br)F |
Number of orbitals | 322 |
Number of virtual orbitals | 241 |
Standard InChI | InChI=1S/C13H11BrFN3O/c14-13(10-3-4-16-18-10)8-5-7-1-2-12(19)17-11(7)6-9(8)15/h3-6,13H,1-2H2,(H,16,18)(H,17,19)/t13-/m1/s1 |
Total Energy | -3405.977171 |
Entropy | 2.060037D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -3405.976227 |
Standard InChI Key | InChIKey=MKDHKUOMQPXYOC-CYBMUJFWSA-N |
Final Isomeric SMILES | F[C]1[CH][C]2NC(=O)CC[C]2[CH][C]1[C@@H](Br)[C]3[CH][CH][N]N3 |
SMILES | O=C1CC[C]2[C]([CH][C]([C]([CH]2)[C@H]([C]2[CH][CH][N][NH]2)Br)F)N1 |
Gibbs energy | -3406.037647 |
Thermal correction to Energy | 0.258692 |
Thermal correction to Enthalpy | 0.259636 |
Thermal correction to Gibbs energy | 0.198216 |