| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CCC[NH+](C1)C(C)(C)CNC(=O)C(=O)Nc2ccc(cc2)OCC(=O)N |
| Molar mass | 391.23453 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.88636 |
| Number of basis functions | 482 |
| Zero Point Vibrational Energy | 0.550397 |
| InChI | InChI=1/C20H31N4O4/c1-14-5-4-10-24(11-14)20(2,3)13-22-18(26)19(27)23-15-6-8-16(9-7-15)28-12-17(21)25/h6-9,14,24H,4-5,10-13H2,1-3H3,(H2,21,25)(H,22,26)(H,23,27)/t14-/m1/s1/f/h22-23H,21H2 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1291.972513 |
| Input SMILES | C[C@@H]1CCC[NH+](C1)C(CNC(=O)C(=O)Nc1ccc(cc1)OCC(=O)N)(C)C |
| Number of orbitals | 482 |
| Number of virtual orbitals | 377 |
| Standard InChI | InChI=1S/C20H31N4O4/c1-14-5-4-10-24(11-14)20(2,3)13-22-18(26)19(27)23-15-6-8-16(9-7-15)28-12-17(21)25/h6-9,14,24H,4-5,10-13H2,1-3H3,(H2,21,25)(H,22,26)(H,23,27)/t14-/m1/s1 |
| Total Energy | -1291.945684 |
| Entropy | 3.005802D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1291.944739 |
| Standard InChI Key | InChIKey=RWJSIYMQXNHIHL-CQSZACIVSA-N |
| Final Isomeric SMILES | C[C@@H]1CCC[NH](C1)C(C)(C)CN[C]([O])C(=O)N[C]2[CH][CH][C]([CH][CH]2)OCC(N)=O |
| SMILES | C[C@@H]1CCC[NH](C1)C(C[NH][C]([O])[C]([NH][C]1[CH][CH][C]([CH][CH]1)OCC(=O)N)=O)(C)C |
| Gibbs energy | -1292.034357 |
| Thermal correction to Energy | 0.577227 |
| Thermal correction to Enthalpy | 0.578171 |
| Thermal correction to Gibbs energy | 0.488554 |
