| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N(CCN1CCN(CC1)C(=O)Nc2ccccc2Br)C/C=C/c3ccccc3OC |
| Molar mass | 514.15795 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19794 |
| Number of basis functions | 572 |
| Zero Point Vibrational Energy | 0.575222 |
| InChI | InChI=1/C25H31BrN4O3/c1-20(31)29(13-7-9-21-8-3-6-12-24(21)33-2)17-14-28-15-18-30(19-16-28)25(32)27-23-11-5-4-10-22(23)26/h3-12H,13-19H2,1-2H3,(H,27,32)/b9-7+/f/h27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -3976.457314 |
| Input SMILES | COc1ccccc1/C=C/CN(C(=O)C)CCN1CCN(CC1)C(=O)Nc1ccccc1Br |
| Number of orbitals | 572 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C25H31BrN4O3/c1-20(31)29(13-7-9-21-8-3-6-12-24(21)33-2)17-14-28-15-18-30(19-16-28)25(32)27-23-11-5-4-10-22(23)26/h3-12H,13-19H2,1-2H3,(H,27,32)/b9-7+ |
| Total Energy | -3976.426675 |
| Entropy | 3.436559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3976.425731 |
| Standard InChI Key | InChIKey=NUTJDDALXZFTKA-VQHVLOKHSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1\C=C\CN(CCN2CCN(CC2)C(=O)N[C]3[CH][CH][CH][CH][C]3Br)C(C)=O |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1/C=C/CN(C(=O)C)CCN1CCN(CC1)C(=O)N[C]1[CH][CH][CH][CH][C]1Br |
| Gibbs energy | -3976.528192 |
| Thermal correction to Energy | 0.605861 |
| Thermal correction to Enthalpy | 0.606805 |
| Thermal correction to Gibbs energy | 0.504343 |
