| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@@](C1)(CNC(=O)CCc2ncc(o2)c3ccccc3Cl)[NH+](C)C |
| Molar mass | 404.21048 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.53563 |
| Number of basis functions | 486 |
| Zero Point Vibrational Energy | 0.550106 |
| InChI | InChI=1/C22H31ClN3O2/c1-16-7-6-12-22(13-16,26(2)3)15-25-20(27)10-11-21-24-14-19(28-21)17-8-4-5-9-18(17)23/h4-5,8-9,14,16,26H,6-7,10-13,15H2,1-3H3,(H,25,27)/t16-,22+/m0/s1/f/h25H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1622.986759 |
| Input SMILES | C[C@H]1CCC[C@@](C1)(CNC(=O)CCc1ncc(o1)c1ccccc1Cl)[NH+](C)C |
| Number of orbitals | 486 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C22H31ClN3O2/c1-16-7-6-12-22(13-16,26(2)3)15-25-20(27)10-11-21-24-14-19(28-21)17-8-4-5-9-18(17)23/h4-5,8-9,14,16,26H,6-7,10-13,15H2,1-3H3,(H,25,27)/t16-,22+/m0/s1 |
| Total Energy | -1622.961054 |
| Entropy | 2.912427D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1622.96011 |
| Standard InChI Key | InChIKey=NUZJLZJVZVANDS-KSFYIVLOSA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@](CNC(=O)CCc2oc(cn2)[C]3[CH][CH][CH][CH][C]3Cl)(C1)[NH](C)C |
| SMILES | C[C@H]1CCC[C@@](C1)(CNC(=O)CCC1=[N][CH]=C(O1)[C]1[CH][CH][CH][CH][C]1Cl)[NH](C)C |
| Gibbs energy | -1623.046944 |
| Thermal correction to Energy | 0.57581 |
| Thermal correction to Enthalpy | 0.576755 |
| Thermal correction to Gibbs energy | 0.489921 |
