| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2(CC([NH2+]1)(C)C)[C@](N(C(=O)O2)CCN3C(=O)OC4([C@@]3(C)O)CC([NH2+]C(C4)(C)C)(C)C)(C)O)C |
| Molar mass | 512.35739 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.27879 |
| Number of basis functions | 636 |
| Zero Point Vibrational Energy | 0.807979 |
| InChI | InChI=1/C26H48N4O6/c1-19(2)13-25(14-20(3,4)27-19)23(9,33)29(17(31)35-25)11-12-30-18(32)36-26(24(30,10)34)15-21(5,6)28-22(7,8)16-26/h33-34H,11-16,27-28H2,1-10H3/t23-,24+ |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1678.321736 |
| Input SMILES | O=C1OC2([C@@](N1CCN1C(=O)OC3([C@]1(C)O)CC(C)(C)[NH2+]C(C3)(C)C)(C)O)CC(C)(C)[NH2+]C(C2)(C)C |
| Number of orbitals | 636 |
| Number of virtual orbitals | 497 |
| Standard InChI | InChI=1S/C26H48N4O6/c1-19(2)13-25(14-20(3,4)27-19)23(9,33)29(17(31)35-25)11-12-30-18(32)36-26(24(30,10)34)15-21(5,6)28-22(7,8)16-26/h33-34H,11-16,27-28H2,1-10H3/t23-,24+ |
| Total Energy | -1678.286262 |
| Entropy | 3.402952D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1678.285318 |
| Standard InChI Key | InChIKey=XKNBODYURUFCGU-PSWAGMNNSA-N |
| Final Isomeric SMILES | CC1(C)CC2(CC(C)(C)[NH2]1)OC(=O)N(CCN3C(=O)OC4(CC(C)(C)[NH2]C(C)(C)C4)[C@@]3(C)O)[C@@]2(C)O |
| SMILES | O=C1OC2([C@@](N1CCN1C(=O)OC3([C@]1(C)O)CC(C)(C)[NH2]C(C3)(C)C)(C)O)CC(C)(C)[NH2]C(C2)(C)C |
| Gibbs energy | -1678.386777 |
| Thermal correction to Energy | 0.843453 |
| Thermal correction to Enthalpy | 0.844397 |
| Thermal correction to Gibbs energy | 0.742939 |
