| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C1CCN(CC1)c2c3c(c(nc(n3)N(CCO)CCO)N(CCO)CCO)nc(n2)N4CCCCC4 |
| Molar mass | 504.31725 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.52935 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.713559 |
| InChI | InChI=1/C24H44N8O4/c33-15-11-30(12-16-34)22-20-19(26-24(28-22)32(13-17-35)14-18-36)21(29-7-3-1-4-8-29)27-23(25-20)31-9-5-2-6-10-31/h21,23,25,27,33-36H,1-18H2/t21-,23+/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1666.449344 |
| Input SMILES | OCCN(c1nc(nc2c1nc(nc2N1CCCCC1)N1CCCCC1)N(CCO)CCO)CCO |
| Number of orbitals | 620 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C24H44N8O4/c33-15-11-30(12-16-34)22-20-19(26-24(28-22)32(13-17-35)14-18-36)21(29-7-3-1-4-8-29)27-23(25-20)31-9-5-2-6-10-31/h21,23,25,27,33-36H,1-18H2/t21-,23+/m0/s1 |
| Total Energy | -1666.416049 |
| Entropy | 3.404058D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1666.415105 |
| Standard InChI Key | InChIKey=SREAXYDZOJFIAC-JTHBVZDNSA-N |
| Final Isomeric SMILES | OCCN(CCO)c1nc2[C@@H](N[C@@H](Nc2c(n1)N(CCO)CCO)N3CCCCC3)N4CCCCC4 |
| SMILES | OCCN(c1nc(nc2c1N[C@H](N[C@H]2N1CCCCC1)N1CCCCC1)N(CCO)CCO)CCO |
| Gibbs energy | -1666.516597 |
| Thermal correction to Energy | 0.746853 |
| Thermal correction to Enthalpy | 0.747797 |
| Thermal correction to Gibbs energy | 0.646305 |
