| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(c(c1)F)N2CC[NH+](CC2)C)N[C@@H](C)C(=O)NC(=O)NC(C)C |
| Molar mass | 394.26183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.30843 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.572729 |
| InChI | InChI=1/C20H33FN5O2/c1-13(2)22-20(28)24-19(27)15(4)23-14(3)16-6-7-18(17(21)12-16)26-10-8-25(5)9-11-26/h6-7,12-15,23,25H,8-11H2,1-5H3,(H2,22,24,27,28)/t14-,15-/m0/s1/f/h22,24H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1297.236922 |
| Input SMILES | C[NH+]1CCN(CC1)c1ccc(cc1F)[C@@H](N[C@H](C(=O)NC(=O)NC(C)C)C)C |
| Number of orbitals | 486 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C20H33FN5O2/c1-13(2)22-20(28)24-19(27)15(4)23-14(3)16-6-7-18(17(21)12-16)26-10-8-25(5)9-11-26/h6-7,12-15,23,25H,8-11H2,1-5H3,(H2,22,24,27,28)/t14-,15-/m0/s1 |
| Total Energy | -1297.208995 |
| Entropy | 3.051216D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1297.208051 |
| Standard InChI Key | InChIKey=OWBPBCUTAGWCRB-GJZGRUSLSA-N |
| Final Isomeric SMILES | CC(C)NC(=O)NC(=O)[C@H](C)N[C@@H](C)[C]1[CH][CH][C]([C](F)[CH]1)N2CC[NH](C)CC2 |
| SMILES | C[NH]1CCN(CC1)[C]1[CH][CH][C]([CH][C]1F)[C@@H](N[C@H](C(=O)NC(=O)NC(C)C)C)C |
| Gibbs energy | -1297.299023 |
| Thermal correction to Energy | 0.600656 |
| Thermal correction to Enthalpy | 0.6016 |
| Thermal correction to Gibbs energy | 0.510628 |
