| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1N(C)C(=O)c2cc(cnc2N)Br |
| Molar mass | 319.03202 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.95984 |
| Number of basis functions | 328 |
| Zero Point Vibrational Energy | 0.279055 |
| InChI | InChI=1/C14H14BrN3O/c1-9-5-3-4-6-12(9)18(2)14(19)11-7-10(15)8-17-13(11)16/h3-8H,1-2H3,(H2,16,17)/f/h16H2 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -3346.145509 |
| Input SMILES | Brc1cnc(c(c1)C(=O)N(c1ccccc1C)C)N |
| Number of orbitals | 328 |
| Number of virtual orbitals | 247 |
| Standard InChI | InChI=1S/C14H14BrN3O/c1-9-5-3-4-6-12(9)18(2)14(19)11-7-10(15)8-17-13(11)16/h3-8H,1-2H3,(H2,16,17) |
| Total Energy | -3346.128789 |
| Entropy | 2.158477D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3346.127845 |
| Standard InChI Key | InChIKey=QVTCVNGLPBBYSP-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1N(C)C(=O)[C]2[CH][C](Br)[CH][N][C]2N |
| SMILES | Br[C]1[CH][N][C]([C]([CH]1)C(=O)N([C]1[CH][CH][CH][CH][C]1C)C)[NH2] |
| Gibbs energy | -3346.1922 |
| Thermal correction to Energy | 0.295775 |
| Thermal correction to Enthalpy | 0.296719 |
| Thermal correction to Gibbs energy | 0.232364 |
