| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCc1ccc(cc1)N[C@@H]2/C(=N/S(=O)(=O)c3ccc(cc3)F)/[NH+]=c4ccccc4=[NH+]2 |
| Molar mass | 452.16823 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.79352 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.493013 |
| InChI | InChI=1/C24H25FN4O2S/c1-2-3-6-17-9-13-19(14-10-17)26-23-24(28-22-8-5-4-7-21(22)27-23)29-32(30,31)20-15-11-18(25)12-16-20/h4-5,7-16,23,26-27H,2-3,6H2,1H3,(H,28,29,30,31)/t23-/m0/s1/f/h28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1786.680047 |
| Input SMILES | CCCCc1ccc(cc1)N[C@H]1[NH+]=c2ccccc2=[NH+]/C/1=N\S(=O)(=O)c1ccc(cc1)F |
| Number of orbitals | 534 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H25FN4O2S/c1-2-3-6-17-9-13-19(14-10-17)26-23-24(28-22-8-5-4-7-21(22)27-23)29-32(30,31)20-15-11-18(25)12-16-20/h4-5,7-16,23,26-27H,2-3,6H2,1H3,(H,28,29,30,31)/t23-/m0/s1 |
| Total Energy | -1786.652761 |
| Entropy | 3.086299D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1786.651817 |
| Standard InChI Key | InChIKey=JRJIJOWTLADKDG-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCCC[C]1[CH][CH][C]([CH][CH]1)N[C@H]2N[C]3C=CC=C[C]3NC2=N[S]([O])(=O)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | CCCC[C]1[CH][CH][C]([CH][CH]1)[NH][C@H]1[NH][C]2[CH]=CC=[CH][C]2[NH]/C/1=N\[S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1786.743835 |
| Thermal correction to Energy | 0.520299 |
| Thermal correction to Enthalpy | 0.521244 |
| Thermal correction to Gibbs energy | 0.429226 |
