| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C[NH+](Cc2cc3cccc(c3[nH]c2=O)C)Cc4nnnn4Cc5ccc(cc5)F |
| Molar mass | 483.23086 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12364 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.564369 |
| InChI | InChI=1/C28H32FN6O/c1-19-6-8-21(9-7-19)15-34(17-24-14-23-5-3-4-20(2)27(23)30-28(24)36)18-26-31-32-33-35(26)16-22-10-12-25(29)13-11-22/h3-14,26,31-34H,15-18H2,1-2H3,(H,30,36)/t26-/m0/s1/f/h30H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1576.843743 |
| Input SMILES | Cc1ccc(cc1)C[NH+](Cc1cc2cccc(c2[nH]c1=O)C)Cc1nnnn1Cc1ccc(cc1)F |
| Number of orbitals | 596 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H32FN6O/c1-19-6-8-21(9-7-19)15-34(17-24-14-23-5-3-4-20(2)27(23)30-28(24)36)18-26-31-32-33-35(26)16-22-10-12-25(29)13-11-22/h3-14,26,31-34H,15-18H2,1-2H3,(H,30,36)/t26-/m0/s1 |
| Total Energy | -1576.814569 |
| Entropy | 3.201342D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1576.813625 |
| Standard InChI Key | InChIKey=YQHOWCBLBBWWPW-SANMLTNESA-N |
| Final Isomeric SMILES | Cc1ccc(C[NH](C[C@H]2NNNN2Cc3ccc(F)cc3)CC4=Cc5cccc(C)c5NC4=O)cc1 |
| SMILES | Cc1ccc(cc1)C[NH](Cc1cc2cccc(c2[nH]c1=O)C)C[C@H]1NNNN1Cc1ccc(cc1)F |
| Gibbs energy | -1576.909073 |
| Thermal correction to Energy | 0.593544 |
| Thermal correction to Enthalpy | 0.594488 |
| Thermal correction to Gibbs energy | 0.49904 |
