| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCN(CC1)C2=NC(=N[C@H]3[C@@H]2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO |
| Molar mass | 506.3329 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.36856 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.737465 |
| InChI | InChI=1/C24H46N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h19-22,33-36H,1-18H2,(H,26,27)(H,25,28)/t19-,20-,21+,22+/m0/s1/f/h27-28H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1667.547047 |
| Input SMILES | OCCN(C1=N[C@H]2[C@@H](C(=N1)N1CCCCC1)N=C(N=C2N1CCCCC1)N(CCO)CCO)CCO |
| Number of orbitals | 624 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C24H46N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h19-22,33-36H,1-18H2,(H,26,27)(H,25,28)/t19-,20-,21+,22+/m0/s1 |
| Total Energy | -1667.512374 |
| Entropy | 3.528660D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1667.51143 |
| Standard InChI Key | InChIKey=MGOFNTGLWKJMJL-FNAHDJPLSA-N |
| Final Isomeric SMILES | OCCN(CCO)C1=N[C@@H]2[C@H](NC(=N[C@@H]2[C@H](N1)N3CCCCC3)N(CCO)CCO)N4CCCCC4 |
| SMILES | OCCN(C1=N[C@@H]2[C@H](NC(=N[C@@H]2[C@H](N1)N1CCCCC1)N(CCO)CCO)N1CCCCC1)CCO |
| Gibbs energy | -1667.616637 |
| Thermal correction to Energy | 0.772139 |
| Thermal correction to Enthalpy | 0.773083 |
| Thermal correction to Gibbs energy | 0.667876 |
