| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(Cc1ccc(cc1)Br)c2ccccc2C(=[NH2+])N |
| Molar mass | 318.06058 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.51275 |
| Number of basis functions | 334 |
| Zero Point Vibrational Energy | 0.32 |
| InChI | InChI=1/C15H17BrN3/c1-19(10-11-6-8-12(16)9-7-11)14-5-3-2-4-13(14)15(17)18/h2-9H,10,17-18H2,1H3 |
| Number of occupied orbitals | 81 |
| Energy at 0K | -3310.648933 |
| Input SMILES | Brc1ccc(cc1)CN(c1ccccc1C(=[NH2+])N)C |
| Number of orbitals | 334 |
| Number of virtual orbitals | 253 |
| Standard InChI | InChI=1S/C15H17BrN3/c1-19(10-11-6-8-12(16)9-7-11)14-5-3-2-4-13(14)15(17)18/h2-9H,10,17-18H2,1H3 |
| Total Energy | -3310.632273 |
| Entropy | 2.195472D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3310.631329 |
| Standard InChI Key | InChIKey=KZEZZDYADANWHC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN(C[C]1[CH][CH][C](Br)[CH][CH]1)[C]2[CH][CH][CH][CH][C]2[C](N)N |
| SMILES | Br[C]1[CH][CH][C]([CH][CH]1)CN([C]1[CH][CH][CH][CH][C]1[C]([NH2])[NH2])C |
| Gibbs energy | -3310.696787 |
| Thermal correction to Energy | 0.33666 |
| Thermal correction to Enthalpy | 0.337604 |
| Thermal correction to Gibbs energy | 0.272147 |
