| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1CC(=O)N2CCN(CC2)c3ccc(cc3)NC(=O)Nc4ccccc4Br |
| Molar mass | 506.13174 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.39957 |
| Number of basis functions | 564 |
| Zero Point Vibrational Energy | 0.527458 |
| InChI | InChI=1/C26H27BrN4O2/c1-19-6-2-3-7-20(19)18-25(32)31-16-14-30(15-17-31)22-12-10-21(11-13-22)28-26(33)29-24-9-5-4-8-23(24)27/h2-13H,14-18H2,1H3,(H2,28,29,33)/f/h28-29H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -3937.22563 |
| Input SMILES | O=C(Nc1ccccc1Br)Nc1ccc(cc1)N1CCN(CC1)C(=O)Cc1ccccc1C |
| Number of orbitals | 564 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C26H27BrN4O2/c1-19-6-2-3-7-20(19)18-25(32)31-16-14-30(15-17-31)22-12-10-21(11-13-22)28-26(33)29-24-9-5-4-8-23(24)27/h2-13H,14-18H2,1H3,(H2,28,29,33) |
| Total Energy | -3937.197345 |
| Entropy | 3.224954D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3937.196401 |
| Standard InChI Key | InChIKey=VCCDOYMITXKCFG-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1CC(=O)N2CCN(CC2)[C]3[CH][CH][C]([CH][CH]3)NC(=O)N[C]4[CH][CH][CH][CH][C]4Br |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1Br)N[C]1[CH][CH][C]([CH][CH]1)[N@@]1CCN(CC1)C(=O)C[C]1[CH][CH][CH][CH][C]1C |
| Gibbs energy | -3937.292553 |
| Thermal correction to Energy | 0.555743 |
| Thermal correction to Enthalpy | 0.556687 |
| Thermal correction to Gibbs energy | 0.460535 |
