| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4cccc(c4)I)[NH3+] |
| Molar mass | 485.07976 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 10.30133 |
| Number of basis functions | 320 |
| Zero Point Vibrational Energy | 0.439287 |
| InChI | InChI=1/C22H22IN4O/c1-14-21-10-16(5-6-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-3-2-4-18(23)7-15/h2-7,9-12,19H,8,13H2,1,24H3,(H,26,27)/t19-/m0/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -8019.410593 |
| Input SMILES | Ic1cccc(c1)C[C@@H](COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2)[NH3+] |
| Number of orbitals | 320 |
| Number of virtual orbitals | 199 |
| Standard InChI | InChI=1S/C22H22IN4O/c1-14-21-10-16(5-6-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-3-2-4-18(23)7-15/h2-7,9-12,19H,8,13H2,1,24H3,(H,26,27)/t19-/m0/s1 |
| Total Energy | -8019.387408 |
| Entropy | 2.804494D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -8019.386464 |
| Standard InChI Key | InChIKey=YFLIQICQXSMPOS-IBGZPJMESA-N |
| Final Isomeric SMILES | C[C]1[N]N[C]2[CH][CH][C]([CH][C]12)[C]3[CH][N][CH][C]([CH]3)OC[C@@H]([NH3])C[C]4[CH][CH][CH][C](I)[CH]4 |
| SMILES | [NH3][C@@H](C[C]1[CH][CH][CH][C]([CH]1)I)CO[C]1[CH][N][CH][C]([CH]1)[C]1[CH][CH][C]2[C]([CH]1)[C]([N]N2)C |
| Gibbs energy | -8019.47008 |
| Thermal correction to Energy | 0.462472 |
| Thermal correction to Enthalpy | 0.463416 |
| Thermal correction to Gibbs energy | 0.379801 |
