| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(o1)CN(CCc2ccccc2)C(=O)C[NH+](CCC(C)C)Cc3ccc(cc3)Br |
| Molar mass | 511.19601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67331 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.63794 |
| InChI | InChI=1/C28H36BrN2O2/c1-22(2)15-17-30(19-25-10-12-26(29)13-11-25)21-28(32)31(20-27-14-9-23(3)33-27)18-16-24-7-5-4-6-8-24/h4-14,22,30H,15-21H2,1-3H3 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -3908.96142 |
| Input SMILES | CC(CC[NH+](CC(=O)N(Cc1ccc(o1)C)CCc1ccccc1)Cc1ccc(cc1)Br)C |
| Number of orbitals | 582 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C28H36BrN2O2/c1-22(2)15-17-30(19-25-10-12-26(29)13-11-25)21-28(32)31(20-27-14-9-23(3)33-27)18-16-24-7-5-4-6-8-24/h4-14,22,30H,15-21H2,1-3H3 |
| Total Energy | -3908.929772 |
| Entropy | 3.521583D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3908.928828 |
| Standard InChI Key | InChIKey=WUTLFNVBEDKONM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CC[NH](C[C]1[CH][CH][C](Br)[CH][CH]1)CC(=O)N(CC[C]2[CH][CH][CH][CH][CH]2)Cc3oc(C)cc3 |
| SMILES | CC(CC[NH](C[C]1[CH][CH][C]([CH][CH]1)Br)C[C]([N](CC1=[CH][CH]=C(O1)C)CC[C]1[CH][CH][CH][CH][CH]1)=O)C |
| Gibbs energy | -3909.033824 |
| Thermal correction to Energy | 0.669588 |
| Thermal correction to Enthalpy | 0.670532 |
| Thermal correction to Gibbs energy | 0.565535 |
