| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N1CCC(CC1)[NH2+][C@H]2CC([C@H]3[C@]2(CC[C@](C3)(C)O)CCC(=O)NCCN4CCOCC4)(C)C |
| Molar mass | 507.39103 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.41102 |
| Number of basis functions | 642 |
| Zero Point Vibrational Energy | 0.852283 |
| InChI | InChI=1/C28H53N4O4/c1-21(33)32-12-6-22(7-13-32)30-24-20-26(2,3)23-19-27(4,35)9-10-28(23,24)8-5-25(34)29-11-14-31-15-17-36-18-16-31/h22-25,29,34-35H,5-20,30H2,1-4H3/t23-,24-,25-,27-,28+/m0/s1 |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1606.233015 |
| Input SMILES | O=C(CC[C@]12CC[C@](C[C@H]2C(C[C@@H]1[NH2+]C1CCN(CC1)C(=O)C)(C)C)(C)O)NCCN1CCOCC1 |
| Number of orbitals | 642 |
| Number of virtual orbitals | 503 |
| Standard InChI | InChI=1S/C28H53N4O4/c1-21(33)32-12-6-22(7-13-32)30-24-20-26(2,3)23-19-27(4,35)9-10-28(23,24)8-5-25(34)29-11-14-31-15-17-36-18-16-31/h22-25,29,34-35H,5-20,30H2,1-4H3/t23-,24-,25-,27-,28+/m0/s1 |
| Total Energy | -1606.198325 |
| Entropy | 3.473285D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1606.197381 |
| Standard InChI Key | InChIKey=UCXHRIVZBUHVMN-WZFFGLSISA-N |
| Final Isomeric SMILES | CC(=O)N1CCC(CC1)[NH2][C@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@@]23CC[C@H](O)NCCN4CCOCC4 |
| SMILES | O[C@@H](CC[C@]12CC[C@](C[C@H]2C(C[C@@H]1[NH2]C1CCN(CC1)C(=O)C)(C)C)(C)O)NCCN1CCOCC1 |
| Gibbs energy | -1606.300937 |
| Thermal correction to Energy | 0.886974 |
| Thermal correction to Enthalpy | 0.887918 |
| Thermal correction to Gibbs energy | 0.784362 |
