| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@@H](C)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@@H]3CN(CCO3)C |
| Molar mass | 395.30222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.83386 |
| Number of basis functions | 498 |
| Zero Point Vibrational Energy | 0.65395 |
| InChI | InChI=1/C21H39N4O3/c1-4-5-16(2)20(27)25-14-18(21(15-25)6-8-22-9-7-21)19(26)23-12-17-13-24(3)10-11-28-17/h16-18H,4-15,22H2,1-3H3,(H,23,26)/t16-,17-,18+/m1/s1/f/h23H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1259.494375 |
| Input SMILES | CCC[C@H](C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)NC[C@H]1OCCN(C1)C)C |
| Number of orbitals | 498 |
| Number of virtual orbitals | 390 |
| Standard InChI | InChI=1S/C21H39N4O3/c1-4-5-16(2)20(27)25-14-18(21(15-25)6-8-22-9-7-21)19(26)23-12-17-13-24(3)10-11-28-17/h16-18H,4-15,22H2,1-3H3,(H,23,26)/t16-,17-,18+/m1/s1 |
| Total Energy | -1259.466546 |
| Entropy | 3.061781D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1259.465602 |
| Standard InChI Key | InChIKey=KDSJSZHRVPZSPB-KURKYZTESA-N |
| Final Isomeric SMILES | CCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NC[C@@H]2CN(C)CCO2)C3(CC[NH2]CC3)C1 |
| SMILES | CCC[C@H](C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH]C[C@H]1OCCN(C1)C)=O)C |
| Gibbs energy | -1259.556889 |
| Thermal correction to Energy | 0.681779 |
| Thermal correction to Enthalpy | 0.682723 |
| Thermal correction to Gibbs energy | 0.591436 |
