| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN/C(=[NH+]/N=C\c1cc(c(c(c1)Br)O)OCC)/[S-] |
| Molar mass | 345.01466 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.86841 |
| Number of basis functions | 336 |
| Zero Point Vibrational Energy | 0.296824 |
| InChI | InChI=1/C12H17BrN3O2S/c1-3-14-12(19)16-15-7-8-5-9(13)11(17)10(6-8)18-4-2/h5-7,14,16-17,19H,3-4H2,1-2H3/b15-7- |
| Number of occupied orbitals | 88 |
| Energy at 0K | -3743.851166 |
| Input SMILES | CCN/C(=[NH+]/N=C\c1cc(Br)c(c(c1)OCC)O)/[S-] |
| Number of orbitals | 336 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C12H17BrN3O2S/c1-3-14-12(19)16-15-7-8-5-9(13)11(17)10(6-8)18-4-2/h5-7,14,16-17,19H,3-4H2,1-2H3/b15-7- |
| Total Energy | -3743.831373 |
| Entropy | 2.456113D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3743.830429 |
| Standard InChI Key | InChIKey=PEQCPBKYZRCYMM-CHHVJCJISA-N |
| Final Isomeric SMILES | CCN[C](S)N\N=C/[C]1[CH][C](Br)[C](O)[C]([CH]1)OCC |
| SMILES | CC[NH][C](S)N/N=C\[C]1[CH][C]([C]([C]([CH]1)OCC)O)Br |
| Gibbs energy | -3743.903658 |
| Thermal correction to Energy | 0.316617 |
| Thermal correction to Enthalpy | 0.317562 |
| Thermal correction to Gibbs energy | 0.244332 |
