| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1cc(cc1C(=O)NNC(=O)CCCN(C)S(=O)(=O)c2ccc(cc2)F)Br |
| Molar mass | 474.03727 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44855 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.398942 |
| InChI | InChI=1/C17H20BrFN4O4S/c1-22-11-12(18)10-15(22)17(25)21-20-16(24)4-3-9-23(2)28(26,27)14-7-5-13(19)6-8-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,24)(H,21,25)/f/h20-21H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -4238.994213 |
| Input SMILES | O=C(NNC(=O)c1cc(cn1C)Br)CCCN(S(=O)(=O)c1ccc(cc1)F)C |
| Number of orbitals | 479 |
| Number of virtual orbitals | 358 |
| Standard InChI | InChI=1S/C17H20BrFN4O4S/c1-22-11-12(18)10-15(22)17(25)21-20-16(24)4-3-9-23(2)28(26,27)14-7-5-13(19)6-8-14/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,24)(H,21,25) |
| Total Energy | -4238.967499 |
| Entropy | 3.101459D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4238.966554 |
| Standard InChI Key | InChIKey=JJXKWEQNOJACFI-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[CH][C](Br)[CH][C]1C(=O)NNC(=O)CCCN(C)[S](=O)(=O)[C]2[CH][CH][C](F)[CH][CH]2 |
| SMILES | O=C(NNC(=O)[C]1[CH][C]([CH][N]1C)Br)CCCN(S(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)F)C |
| Gibbs energy | -4239.059024 |
| Thermal correction to Energy | 0.425656 |
| Thermal correction to Enthalpy | 0.4266 |
| Thermal correction to Gibbs energy | 0.334131 |
