| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCO[C@@H]1CCC[NH+](C1)CC(=O)c2ccc(s2)Br |
| Molar mass | 346.04764 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43766 |
| Number of basis functions | 346 |
| Zero Point Vibrational Energy | 0.364897 |
| InChI | InChI=1/C14H21BrNO2S/c1-2-8-18-11-4-3-7-16(9-11)10-12(17)13-5-6-14(15)19-13/h5-6,11,16H,2-4,7-10H2,1H3/t11-/m1/s1 |
| Number of occupied orbitals | 89 |
| Energy at 0K | -3713.368961 |
| Input SMILES | CCCO[C@@H]1CCC[NH+](C1)CC(=O)c1ccc(s1)Br |
| Number of orbitals | 346 |
| Number of virtual orbitals | 257 |
| Standard InChI | InChI=1S/C14H21BrNO2S/c1-2-8-18-11-4-3-7-16(9-11)10-12(17)13-5-6-14(15)19-13/h5-6,11,16H,2-4,7-10H2,1H3/t11-/m1/s1 |
| Total Energy | -3713.350025 |
| Entropy | 2.402281D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3713.349081 |
| Standard InChI Key | InChIKey=CYYAKZWNTIWKBW-LLVKDONJSA-N |
| Final Isomeric SMILES | CCCO[C@@H]1CCC[NH](C1)CC(=O)[C]2[CH]C=C(Br)S2 |
| SMILES | CCCO[C@@H]1CCC[NH](C1)CC(=O)[C]1[CH][CH]=[C](S1)Br |
| Gibbs energy | -3713.420705 |
| Thermal correction to Energy | 0.383833 |
| Thermal correction to Enthalpy | 0.384777 |
| Thermal correction to Gibbs energy | 0.313153 |
