| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C(OC(=O)N3CCN(C(=O)N2[C@H](C(O)=O)[C@@H](CC1CCCN(C(N)=N)C1)C2=O)CC3)C(C)C |
| Molar mass | 508.30093 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.44585 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.706163 |
| InChI | InChI=1/C24H40N6O6/c1-14(2)19(15(3)4)36-24(35)28-10-8-27(9-11-28)23(34)30-18(21(32)33)17(20(30)31)12-16-6-5-7-29(13-16)22(25)26/h14-19H,5-13H2,1-4H3,(H3,25,26)(H,32,33)/t16-,17-,18+/m1/s1/f/h25,32H,26H2 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1707.356593 |
| Input SMILES | CC(C(C(C)C)OC(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)CC1CCCN(C1)C(=N)N)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 483 |
| Standard InChI | InChI=1S/C24H40N6O6/c1-14(2)19(15(3)4)36-24(35)28-10-8-27(9-11-28)23(34)30-18(21(32)33)17(20(30)31)12-16-6-5-7-29(13-16)22(25)26/h14-19H,5-13H2,1-4H3,(H3,25,26)(H,32,33)/t16-,17-,18+/m1/s1 |
| Total Energy | -1707.3213 |
| Entropy | 3.674258D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1707.320356 |
| Standard InChI Key | InChIKey=BNMILYWGHGKPSE-KURKYZTESA-N |
| Final Isomeric SMILES | CC(C)C(OC(=O)N1CCN(CC1)C(=O)N2[C@@H]([C@@H](C[C@H]3CCCN(C3)C(N)=N)C2=O)C(O)=O)C(C)C |
| SMILES | CC(C(C(C)C)OC(=O)N1CCN(CC1)C(=O)N1C(=O)[C@@H]([C@H]1C(=O)O)C[C@H]1CCCN(C1)C(=N)N)C |
| Gibbs energy | -1707.429904 |
| Thermal correction to Energy | 0.741456 |
| Thermal correction to Enthalpy | 0.7424 |
| Thermal correction to Gibbs energy | 0.632853 |
