| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccccc1[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)Nc5cccc(c5)Br |
| Molar mass | 510.06128 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03848 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.468279 |
| InChI | InChI=1/C25H23BrN2O3S/c1-31-24-11-3-2-8-21(24)25-20-10-5-9-19(20)22-15-18(12-13-23(22)27-25)32(29,30)28-17-7-4-6-16(26)14-17/h2-9,11-15,19-20,25,27-28H,10H2,1H3/t19-,20+,25-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -4260.411653 |
| Input SMILES | COc1ccccc1[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)S(=O)(=O)Nc1cccc(c1)Br |
| Number of orbitals | 545 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C25H23BrN2O3S/c1-31-24-11-3-2-8-21(24)25-20-10-5-9-19(20)22-15-18(12-13-23(22)27-25)32(29,30)28-17-7-4-6-16(26)14-17/h2-9,11-15,19-20,25,27-28H,10H2,1H3/t19-,20+,25-/m0/s1 |
| Total Energy | -4260.386031 |
| Entropy | 2.896294D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4260.385087 |
| Standard InChI Key | InChIKey=HWOJCZGBPQWHMY-DFIYOIEZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@@H]24)[S](=O)(=O)N[C]5[CH][CH][CH][C](Br)[CH]5 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1[C@H]1N[C]2[CH][CH][C]([CH][C]2[C@@H]2[C@H]1CC=C2)S(=O)(=O)N[C]1[CH][CH][CH][C]([CH]1)Br |
| Gibbs energy | -4260.47144 |
| Thermal correction to Energy | 0.493901 |
| Thermal correction to Enthalpy | 0.494846 |
| Thermal correction to Gibbs energy | 0.408492 |
