| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NC(=N)N3CCC(OCCC1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O)CC3 |
| Molar mass | 465.33151 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 14.2347 |
| Number of basis functions | 581 |
| Zero Point Vibrational Energy | 0.732115 |
| InChI | InChI=1/C24H43N5O4/c25-24(26)28-13-9-20(10-14-28)33-15-11-19-8-4-5-12-29(19)23(32)21(27-17-22(30)31)16-18-6-2-1-3-7-18/h18-21,27H,1-17H2,(H3,25,26)(H,30,31)/t19-,21-/m1/s1/f/h25,30H,26H2 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1504.859011 |
| Input SMILES | OC(=O)CN[C@@H](C(=O)N1CCCCC1CCOC1CCN(CC1)C(=N)N)CC1CCCCC1 |
| Number of orbitals | 581 |
| Number of virtual orbitals | 454 |
| Standard InChI | InChI=1S/C24H43N5O4/c25-24(26)28-13-9-20(10-14-28)33-15-11-19-8-4-5-12-29(19)23(32)21(27-17-22(30)31)16-18-6-2-1-3-7-18/h18-21,27H,1-17H2,(H3,25,26)(H,30,31)/t19-,21-/m1/s1 |
| Total Energy | -1504.827517 |
| Entropy | 3.391581D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1504.826573 |
| Standard InChI Key | InChIKey=GTVCIMQDPDVJKE-TZIWHRDSSA-N |
| Final Isomeric SMILES | NC(=N)N1CCC(CC1)OCC[C@H]2CCCCN2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O |
| SMILES | OC(=O)CN[C@@H](C(=O)N1CCCC[C@@H]1CCOC1CCN(CC1)C(=N)N)CC1CCCCC1 |
| Gibbs energy | -1504.927693 |
| Thermal correction to Energy | 0.76361 |
| Thermal correction to Enthalpy | 0.764554 |
| Thermal correction to Gibbs energy | 0.663433 |
