| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1[nH]cc([nH+]1)CNc2cc3c(cc2Br)OCCO3 |
| Molar mass | 324.03476 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.62297 |
| Number of basis functions | 330 |
| Zero Point Vibrational Energy | 0.296006 |
| InChI | InChI=1/C13H15BrN3O2/c1-8-15-6-9(17-8)7-16-11-5-13-12(4-10(11)14)18-2-3-19-13/h4-6,15-17H,2-3,7H2,1H3 |
| Number of occupied orbitals | 82 |
| Energy at 0K | -3383.487091 |
| Input SMILES | Brc1cc2OCCOc2cc1NCc1c[nH]c([nH+]1)C |
| Number of orbitals | 330 |
| Number of virtual orbitals | 248 |
| Standard InChI | InChI=1S/C13H15BrN3O2/c1-8-15-6-9(17-8)7-16-11-5-13-12(4-10(11)14)18-2-3-19-13/h4-6,15-17H,2-3,7H2,1H3 |
| Total Energy | -3383.47094 |
| Entropy | 2.138085D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3383.469996 |
| Standard InChI Key | InChIKey=XCCZSVJQRMDGLA-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1NC=C(CN[C]2[CH][C]3OCCO[C]3[CH][C]2Br)N1 |
| SMILES | C[C]1[NH]C(=C[NH]1)CN[C]1[CH][C]2[C]([CH][C]1Br)OCCO2 |
| Gibbs energy | -3383.533743 |
| Thermal correction to Energy | 0.312156 |
| Thermal correction to Enthalpy | 0.3131 |
| Thermal correction to Gibbs energy | 0.249354 |
