| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN(CCN2CCN(c1ccc(F)cc1F)CC2)c5cc4nc(c3ccco3)nn4c(N)n5 |
| Molar mass | 498.23033 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80936 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.55943 |
| InChI | InChI=1/C24H28F2N8O2/c1-35-14-12-33(11-8-31-6-9-32(10-7-31)19-5-4-17(25)15-18(19)26)21-16-22-28-23(20-3-2-13-36-20)30-34(22)24(27)29-21/h2-5,13,15-16H,6-12,14H2,1H3,(H2,27,29)/f/h27H2 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1708.70514 |
| Input SMILES | COCCN(c1nc(N)n2c(c1)nc(n2)c1ccco1)CCN1CCN(CC1)c1ccc(cc1F)F |
| Number of orbitals | 596 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C24H28F2N8O2/c1-35-14-12-33(11-8-31-6-9-32(10-7-31)19-5-4-17(25)15-18(19)26)21-16-22-28-23(20-3-2-13-36-20)30-34(22)24(27)29-21/h2-5,13,15-16H,6-12,14H2,1H3,(H2,27,29) |
| Total Energy | -1708.674907 |
| Entropy | 3.279524D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1708.673963 |
| Standard InChI Key | InChIKey=IBTJXZMYRPSUKB-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCN(CCN1CCN(CC1)[C]2[CH][CH][C](F)[CH][C]2F)[C]3[CH][C]4[N][C]([N]N4[C](N)[N]3)c5occc5 |
| SMILES | COCCN([C]1[N][C]([NH2])[N@]2[C]([CH]1)[N][C]([N]2)C1=[CH][CH]=CO1)CCN1CC[N@](CC1)[C]1[CH][CH][C]([CH][C]1F)F |
| Gibbs energy | -1708.771742 |
| Thermal correction to Energy | 0.589663 |
| Thermal correction to Enthalpy | 0.590607 |
| Thermal correction to Gibbs energy | 0.492828 |
