| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1c(cc(cc1Br)C[NH2+]CCCS(=O)(=O)N)Br |
| Molar mass | 414.93266 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73618 |
| Number of basis functions | 353 |
| Zero Point Vibrational Energy | 0.306712 |
| InChI | InChI=1/C11H17Br2N2O3S/c1-18-11-9(12)5-8(6-10(11)13)7-15-3-2-4-19(14,16)17/h5-6H,2-4,7,15H2,1H3,(H2,14,16,17)/f/h14H2 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -6296.592398 |
| Input SMILES | COc1c(Br)cc(cc1Br)C[NH2+]CCCS(=O)(=O)N |
| Number of orbitals | 353 |
| Number of virtual orbitals | 250 |
| Standard InChI | InChI=1S/C11H17Br2N2O3S/c1-18-11-9(12)5-8(6-10(11)13)7-15-3-2-4-19(14,16)17/h5-6H,2-4,7,15H2,1H3,(H2,14,16,17) |
| Total Energy | -6296.57277 |
| Entropy | 2.503706D-04 |
| Number of imaginary frequencies | 2 |
| Enthalpy | -6296.571826 |
| Standard InChI Key | InChIKey=WCOAVVZEIRBZPE-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[C](Br)[CH][C]([CH][C]1Br)C[NH2]CCC[S](N)(=O)=O |
| SMILES | CO[C]1[C]([CH][C]([CH][C]1Br)C[NH2]CCCS(=O)(=O)N)Br |
| Gibbs energy | -6296.646474 |
| Thermal correction to Energy | 0.32634 |
| Thermal correction to Enthalpy | 0.327284 |
| Thermal correction to Gibbs energy | 0.252637 |
