| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)[C@H](CNC(=O)/C=C/c2cccc(c2)F)C3=c4ccccc4=[NH+]C3 |
| Molar mass | 428.21382 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.34674 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.523751 |
| InChI | InChI=1/C27H27FN3O/c1-31(2)22-13-11-20(12-14-22)24(25-18-29-26-9-4-3-8-23(25)26)17-30-27(32)15-10-19-6-5-7-21(28)16-19/h3-16,24,29H,17-18H2,1-2H3,(H,30,32)/b15-10+/t24-/m0/s1/f/h30H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1375.089922 |
| Input SMILES | O=C(/C=C/c1cccc(c1)F)NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccc(cc1)N(C)C |
| Number of orbitals | 534 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C27H27FN3O/c1-31(2)22-13-11-20(12-14-22)24(25-18-29-26-9-4-3-8-23(25)26)17-30-27(32)15-10-19-6-5-7-21(28)16-19/h3-16,24,29H,17-18H2,1-2H3,(H,30,32)/b15-10+/t24-/m0/s1 |
| Total Energy | -1375.062448 |
| Entropy | 3.078417D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1375.061504 |
| Standard InChI Key | InChIKey=OZLKYCGMGGEDMA-RLMNYEENSA-N |
| Final Isomeric SMILES | CN(C)[C]1[CH][CH][C]([CH][CH]1)[C@H](CNC(=O)\C=C\[C]2[CH][CH][CH][C](F)[CH]2)C3=C4C=CC=C[C]4NC3 |
| SMILES | O=C(/C=C/[C]1[CH][CH][CH][C]([CH]1)F)NC[C@H](C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C]1[CH][CH][C]([CH][CH]1)N(C)C |
| Gibbs energy | -1375.153287 |
| Thermal correction to Energy | 0.551224 |
| Thermal correction to Enthalpy | 0.552168 |
| Thermal correction to Gibbs energy | 0.460385 |
