| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[NH+]1CCN(CC1)C(=O)c2ccc(cc2)I |
| Molar mass | 373.07361 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 10.87385 |
| Number of basis functions | 239 |
| Zero Point Vibrational Energy | 0.383454 |
| InChI | InChI=1/C15H22IN2O/c1-12(2)11-17-7-9-18(10-8-17)15(19)13-3-5-14(16)6-4-13/h3-6,12,17H,7-11H2,1-2H3 |
| Number of occupied orbitals | 93 |
| Energy at 0K | -7647.632148 |
| Input SMILES | CC(C[NH+]1CCN(CC1)C(=O)c1ccc(cc1)I)C |
| Number of orbitals | 239 |
| Number of virtual orbitals | 146 |
| Standard InChI | InChI=1S/C15H22IN2O/c1-12(2)11-17-7-9-18(10-8-17)15(19)13-3-5-14(16)6-4-13/h3-6,12,17H,7-11H2,1-2H3 |
| Total Energy | -7647.614483 |
| Entropy | 2.264665D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -7647.613539 |
| Standard InChI Key | InChIKey=ZCPXOVICFVGSHP-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)C[NH]1CCN(CC1)C(=O)[C]2[CH][CH][C](I)[CH][CH]2 |
| SMILES | CC(C[NH]1CCN(CC1)C(=O)[C]1[CH][CH][C]([CH][CH]1)I)C |
| Gibbs energy | -7647.68106 |
| Thermal correction to Energy | 0.401118 |
| Thermal correction to Enthalpy | 0.402062 |
| Thermal correction to Gibbs energy | 0.334542 |
