| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c[nH]n1)C[NH2+]Cc2cc(c(c(c2)Br)OC)Br |
| Molar mass | 387.96601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.7672 |
| Number of basis functions | 347 |
| Zero Point Vibrational Energy | 0.303336 |
| InChI | InChI=1/C13H16Br2N3O/c1-8-10(7-17-18-8)6-16-5-9-3-11(14)13(19-2)12(15)4-9/h3-4,7H,5-6,16H2,1-2H3,(H,17,18)/f/h17H |
| Number of occupied orbitals | 96 |
| Energy at 0K | -5879.035911 |
| Input SMILES | COc1c(Br)cc(cc1Br)C[NH2+]Cc1c[nH]nc1C |
| Number of orbitals | 347 |
| Number of virtual orbitals | 251 |
| Standard InChI | InChI=1S/C13H16Br2N3O/c1-8-10(7-17-18-8)6-16-5-9-3-11(14)13(19-2)12(15)4-9/h3-4,7H,5-6,16H2,1-2H3,(H,17,18) |
| Total Energy | -5879.017323 |
| Entropy | 2.395103D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -5879.016379 |
| Standard InChI Key | InChIKey=GGWKNCSARZRFNY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[C](Br)[CH][C]([CH][C]1Br)C[NH2]C[C]2[CH]N[N][C]2C |
| SMILES | CO[C]1[C]([CH][C]([CH][C]1Br)C[NH2]C[C]1[CH][NH][N][C]1C)Br |
| Gibbs energy | -5879.087789 |
| Thermal correction to Energy | 0.321925 |
| Thermal correction to Enthalpy | 0.322869 |
| Thermal correction to Gibbs energy | 0.251458 |
