| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](c1nnnn1Cc2ccc(cc2)F)[NH+](Cc3cc4ccc(c(c4[nH]c3=O)C)C)C5CCCC5 |
| Molar mass | 489.27781 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.33888 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.638683 |
| InChI | InChI=1/C28H34FN6O/c1-4-25(27-31-32-33-35(27)16-20-10-13-23(29)14-11-20)34(24-7-5-6-8-24)17-22-15-21-12-9-18(2)19(3)26(21)30-28(22)36/h9-15,24-25,34H,4-8,16-17H2,1-3H3,(H,30,36)/t25-/m1/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1580.253003 |
| Input SMILES | CC[C@H](c1nnnn1Cc1ccc(cc1)F)[NH+](C1CCCC1)Cc1cc2ccc(c(c2[nH]c1=O)C)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H34FN6O/c1-4-25(27-31-32-33-35(27)16-20-10-13-23(29)14-11-20)34(24-7-5-6-8-24)17-22-15-21-12-9-18(2)19(3)26(21)30-28(22)36/h9-15,24-25,34H,4-8,16-17H2,1-3H3,(H,30,36)/t25-/m1/s1 |
| Total Energy | -1580.222058 |
| Entropy | 3.274157D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1580.221114 |
| Standard InChI Key | InChIKey=YMHNQLNSHVQUOH-RUZDIDTESA-N |
| Final Isomeric SMILES | CC[C@H]([C]1[N][N][N]N1C[C]2[CH][CH][C](F)[CH][CH]2)[NH](CC3=C[C]4[CH][CH][C](C)[C](C)[C]4N[C]3[O])C5CCCC5 |
| SMILES | CC[C@H]([C]1[N][N][N][N]1C[C]1[CH][CH][C]([CH][CH]1)F)[NH](C1CCCC1)CC1=[CH][C]2[CH][CH][C]([C]([C]2N[C]1[O])C)C |
| Gibbs energy | -1580.318733 |
| Thermal correction to Energy | 0.669628 |
| Thermal correction to Enthalpy | 0.670572 |
| Thermal correction to Gibbs energy | 0.572953 |
