| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CSc1cccc(c1)NC(=O)Oc2ccc(cc2)Br |
| Molar mass | 336.97721 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.49182 |
| Number of basis functions | 328 |
| Zero Point Vibrational Energy | 0.24939 |
| InChI | InChI=1/C14H12BrNO2S/c1-19-13-4-2-3-11(9-13)16-14(17)18-12-7-5-10(15)6-8-12/h2-9H,1H3,(H,16,17)/f/h16H |
| Number of occupied orbitals | 85 |
| Energy at 0K | -3708.496944 |
| Input SMILES | CSc1cccc(c1)NC(=O)Oc1ccc(cc1)Br |
| Number of orbitals | 328 |
| Number of virtual orbitals | 243 |
| Standard InChI | InChI=1S/C14H12BrNO2S/c1-19-13-4-2-3-11(9-13)16-14(17)18-12-7-5-10(15)6-8-12/h2-9H,1H3,(H,16,17) |
| Total Energy | -3708.480144 |
| Entropy | 2.284119D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3708.4792 |
| Standard InChI Key | InChIKey=GNZVAYMZBOEMKG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CS[C]1[CH][CH][CH][C]([CH]1)NC(=O)O[C]2[CH][CH][C](Br)[CH][CH]2 |
| SMILES | CS[C]1[CH][CH][CH][C]([CH]1)NC(=O)O[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -3708.547301 |
| Thermal correction to Energy | 0.26619 |
| Thermal correction to Enthalpy | 0.267134 |
| Thermal correction to Gibbs energy | 0.199033 |
