| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(c(sc1Br)Br)S(=O)(=O)NCC2(CCCCC2)[NH3+] |
| Molar mass | 430.90982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01916 |
| Number of basis functions | 357 |
| Zero Point Vibrational Energy | 0.308192 |
| InChI | InChI=1/C11H17Br2N2O2S2/c12-9-6-8(10(13)18-9)19(16,17)15-7-11(14)4-2-1-3-5-11/h6H,1-5,7H2,14H3,(H,15,16,17)/f/h15H |
| Number of occupied orbitals | 107 |
| Energy at 0K | -6619.245156 |
| Input SMILES | [NH3+]C1(CCCCC1)CNS(=O)(=O)c1cc(sc1Br)Br |
| Number of orbitals | 357 |
| Number of virtual orbitals | 250 |
| Standard InChI | InChI=1S/C11H17Br2N2O2S2/c12-9-6-8(10(13)18-9)19(16,17)15-7-11(14)4-2-1-3-5-11/h6H,1-5,7H2,14H3,(H,15,16,17) |
| Total Energy | -6619.226499 |
| Entropy | 2.327184D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -6619.225554 |
| Standard InChI Key | InChIKey=FBCKBFOVHPNEDA-UHFFFAOYSA-N |
| Final Isomeric SMILES | [NH3]C1(CCCCC1)CN[S]([O])(=O)[C]2C=C(Br)S[C]2Br |
| SMILES | BrC1=[CH][C]([C](S1)Br)[S@]([O])(=O)NCC1([NH3])CCCCC1 |
| Gibbs energy | -6619.294939 |
| Thermal correction to Energy | 0.32685 |
| Thermal correction to Enthalpy | 0.327794 |
| Thermal correction to Gibbs energy | 0.25841 |
