| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1C(=O)Nc3ccc(cn3)Br)OCO2 |
| Molar mass | 319.97965 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24039 |
| Number of basis functions | 318 |
| Zero Point Vibrational Energy | 0.21851 |
| InChI | InChI=1/C13H9BrN2O3/c14-9-2-4-12(15-6-9)16-13(17)8-1-3-10-11(5-8)19-7-18-10/h1-6H,7H2,(H,15,16,17)/f/h16H |
| Number of occupied orbitals | 80 |
| Energy at 0K | -3400.680306 |
| Input SMILES | Brc1ccc(nc1)NC(=O)c1ccc2c(c1)OCO2 |
| Number of orbitals | 318 |
| Number of virtual orbitals | 238 |
| Standard InChI | InChI=1S/C13H9BrN2O3/c14-9-2-4-12(15-6-9)16-13(17)8-1-3-10-11(5-8)19-7-18-10/h1-6H,7H2,(H,15,16,17) |
| Total Energy | -3400.665626 |
| Entropy | 2.056247D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3400.664682 |
| Standard InChI Key | InChIKey=KATYZVRIPDDXDG-UHFFFAOYSA-N |
| Final Isomeric SMILES | Br[C]1[CH][CH][C]([N][CH]1)NC(=O)[C]2[CH][CH][C]3OCO[C]3[CH]2 |
| SMILES | Br[C]1[CH][CH][C]([N][CH]1)NC(=O)[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -3400.725989 |
| Thermal correction to Energy | 0.23319 |
| Thermal correction to Enthalpy | 0.234134 |
| Thermal correction to Gibbs energy | 0.172827 |
