| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(c(cc1N)Br)NC(=O)CN2C(=O)CSC2=O |
| Molar mass | 342.96262 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.33617 |
| Number of basis functions | 324 |
| Zero Point Vibrational Energy | 0.225256 |
| InChI | InChI=1/C11H10BrN3O3S/c12-7-3-6(13)1-2-8(7)14-9(16)4-15-10(17)5-19-11(15)18/h1-3H,4-5,13H2,(H,14,16)/f/h14H |
| Number of occupied orbitals | 86 |
| Energy at 0K | -3777.541825 |
| Input SMILES | O=C(Nc1ccc(cc1Br)N)CN1C(=O)CSC1=O |
| Number of orbitals | 324 |
| Number of virtual orbitals | 238 |
| Standard InChI | InChI=1S/C11H10BrN3O3S/c12-7-3-6(13)1-2-8(7)14-9(16)4-15-10(17)5-19-11(15)18/h1-3H,4-5,13H2,(H,14,16) |
| Total Energy | -3777.524856 |
| Entropy | 2.269663D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3777.523912 |
| Standard InChI Key | InChIKey=IZIAOSACQKUSDZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | N[C]1[CH][CH][C](NC(=O)CN2C(=O)CSC2=O)[C](Br)[CH]1 |
| SMILES | O=C(N[C]1[CH][CH][C]([CH][C]1Br)N)CN1C(=O)CSC1=O |
| Gibbs energy | -3777.591582 |
| Thermal correction to Energy | 0.242225 |
| Thermal correction to Enthalpy | 0.243169 |
| Thermal correction to Gibbs energy | 0.175499 |
