| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](COC)NC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cccn3C |
| Molar mass | 377.25527 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94324 |
| Number of basis functions | 471 |
| Zero Point Vibrational Energy | 0.573299 |
| InChI | InChI=1/C20H33N4O3/c1-4-15(13-27-3)22-18(25)16-12-24(14-20(16)7-9-21-10-8-20)19(26)17-6-5-11-23(17)2/h5-6,11,15-16H,4,7-10,12-14,21H2,1-3H3,(H,22,25)/t15-,16-/m1/s1/f/h22H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1218.198917 |
| Input SMILES | COC[C@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccn1C)CC |
| Number of orbitals | 471 |
| Number of virtual orbitals | 369 |
| Standard InChI | InChI=1S/C20H33N4O3/c1-4-15(13-27-3)22-18(25)16-12-24(14-20(16)7-9-21-10-8-20)19(26)17-6-5-11-23(17)2/h5-6,11,15-16H,4,7-10,12-14,21H2,1-3H3,(H,22,25)/t15-,16-/m1/s1 |
| Total Energy | -1218.173033 |
| Entropy | 2.866242D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1218.172089 |
| Standard InChI Key | InChIKey=XDGJIFVAZNTTKQ-HZPDHXFCSA-N |
| Final Isomeric SMILES | CC[C@H](COC)NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][CH][CH]N3C |
| SMILES | COC[C@H]([NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][N]1C)CC |
| Gibbs energy | -1218.257546 |
| Thermal correction to Energy | 0.599183 |
| Thermal correction to Enthalpy | 0.600127 |
| Thermal correction to Gibbs energy | 0.51467 |
