| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=N/C(=N\S(=O)(=O)c3ccc(cc3)Br)/[C@H]([NH+]=c2c1)Nc4cccc(c4)F |
| Molar mass | 473.00831 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.70674 |
| Number of basis functions | 484 |
| Zero Point Vibrational Energy | 0.348438 |
| InChI | InChI=1/C20H15BrFN4O2S/c21-13-8-10-16(11-9-13)29(27,28)26-20-19(23-15-5-3-4-14(22)12-15)24-17-6-1-2-7-18(17)25-20/h1-12,19,23-24H/t19-/m0/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -4199.756483 |
| Input SMILES | Brc1ccc(cc1)S(=O)(=O)/N=C/1\N=c2ccccc2=[NH+][C@@H]1Nc1cccc(c1)F |
| Number of orbitals | 484 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C20H15BrFN4O2S/c21-13-8-10-16(11-9-13)29(27,28)26-20-19(23-15-5-3-4-14(22)12-15)24-17-6-1-2-7-18(17)25-20/h1-12,19,23-24H/t19-/m0/s1 |
| Total Energy | -4199.733579 |
| Entropy | 2.740097D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4199.732635 |
| Standard InChI Key | InChIKey=IYFZNZWDIFWJSK-IBGZPJMESA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][C]([CH]1)N[C@H]2N[C]3C=CC=CC3=NC2=N[S](=O)(=O)[C]4[CH][CH][C](Br)[CH][CH]4 |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)/N=C/1\N=C2C=CC=[CH][C]2[NH][C@@H]1N[C]1[CH][CH][CH][C]([CH]1)F |
| Gibbs energy | -4199.814331 |
| Thermal correction to Energy | 0.371341 |
| Thermal correction to Enthalpy | 0.372285 |
| Thermal correction to Gibbs energy | 0.290589 |
