| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccccc2)Oc3ccc(cc3)Cl)C[NH+](C[C@@H](COCC#C)O)C(C)C |
| Molar mass | 468.20539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55958 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.574001 |
| InChI | InChI=1/C26H31ClN3O3/c1-5-15-32-18-23(31)16-29(19(2)3)17-25-20(4)28-30(22-9-7-6-8-10-22)26(25)33-24-13-11-21(27)12-14-24/h1,6-14,19,23,29,31H,15-18H2,2-4H3/t23-/m0/s1 |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1849.153872 |
| Input SMILES | C#CCOC[C@H](C[NH+](C(C)C)Cc1c(C)nn(c1Oc1ccc(cc1)Cl)c1ccccc1)O |
| Number of orbitals | 561 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C26H31ClN3O3/c1-5-15-32-18-23(31)16-29(19(2)3)17-25-20(4)28-30(22-9-7-6-8-10-22)26(25)33-24-13-11-21(27)12-14-24/h1,6-14,19,23,29,31H,15-18H2,2-4H3/t23-/m0/s1 |
| Total Energy | -1849.122812 |
| Entropy | 3.353211D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1849.121868 |
| Standard InChI Key | InChIKey=LHNJXKPBYASQRV-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C](O[C]3[CH][CH][C](Cl)[CH][CH]3)[C]1C[NH](C[C@H](O)COCC#C)C(C)C |
| SMILES | C#CCOC[C@H](C[NH](C(C)C)C[C]1[C]([N][N@]([C]1O[C]1[CH][CH][C]([CH][CH]1)Cl)[C]1[CH][CH][CH][CH][CH]1)C)O |
| Gibbs energy | -1849.221844 |
| Thermal correction to Energy | 0.605061 |
| Thermal correction to Enthalpy | 0.606005 |
| Thermal correction to Gibbs energy | 0.506029 |
