| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@@H](C1)NC(=O)CN2CCN(CC2)C(=O)N[C@@H](C)Cn3cncn3 |
| Molar mass | 391.26957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.61402 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.576938 |
| InChI | InChI=1/C19H33N7O2/c1-15-4-3-5-17(10-15)23-18(27)12-24-6-8-25(9-7-24)19(28)22-16(2)11-26-14-20-13-21-26/h13-17H,3-12H2,1-2H3,(H,22,28)(H,23,27)/t15-,16-,17-/m0/s1/f/h22-23H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1269.037731 |
| Input SMILES | C[C@H]1CCC[C@@H](C1)NC(=O)CN1CCN(CC1)C(=O)N[C@H](Cn1ncnc1)C |
| Number of orbitals | 486 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C19H33N7O2/c1-15-4-3-5-17(10-15)23-18(27)12-24-6-8-25(9-7-24)19(28)22-16(2)11-26-14-20-13-21-26/h13-17H,3-12H2,1-2H3,(H,22,28)(H,23,27)/t15-,16-,17-/m0/s1 |
| Total Energy | -1269.0115 |
| Entropy | 2.989066D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1269.010556 |
| Standard InChI Key | InChIKey=KZIDAKSCSKNKFR-ULQDDVLXSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H](C1)NC(=O)CN2CCN(CC2)C(=O)N[C@@H](C)CN3[CH][N][CH][N]3 |
| SMILES | C[C@H]1CCC[C@@H](C1)NC(=O)CN1CCN(CC1)C(=O)N[C@H](C[N]1[N][CH][N][CH]1)C |
| Gibbs energy | -1269.099675 |
| Thermal correction to Energy | 0.603169 |
| Thermal correction to Enthalpy | 0.604113 |
| Thermal correction to Gibbs energy | 0.514994 |
