| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc3n[nH]c4ccc(c2cncc(OC[C@@H](N)Cc1cccc(I)c1)c2)cc34 |
| Molar mass | 484.07194 |
| Pressure | 1 |
| Basis set | 3-21G |
| HOMO-LUMO gap | 11.00937 |
| Number of basis functions | 318 |
| Zero Point Vibrational Energy | 0.423941 |
| InChI | InChI=1/C22H21IN4O/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,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -8019.032472 |
| Input SMILES | N[C@@H](Cc1cccc(c1)I)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2 |
| Number of orbitals | 318 |
| Number of virtual orbitals | 197 |
| Standard InChI | InChI=1S/C22H21IN4O/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,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1 |
| Total Energy | -8019.00941 |
| Entropy | 2.779675D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -8019.008466 |
| Standard InChI Key | InChIKey=FSLZSZADDNCEFZ-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](N)C[C]4[CH][CH][CH][C](I)[CH]4 |
| SMILES | N[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 | -8019.091342 |
| Thermal correction to Energy | 0.447003 |
| Thermal correction to Enthalpy | 0.447947 |
| Thermal correction to Gibbs energy | 0.365071 |
