| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1nn(c(=S)n1c2ccc(cc2)F)C[NH+]3CCN(CC3)c4ccccc4Cl)N(C)C |
| Molar mass | 475.1847 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86679 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.545764 |
| InChI | InChI=1/C23H30ClFN6S/c1-17(27(2)3)22-26-30(23(32)31(22)19-10-8-18(25)9-11-19)16-28-12-14-29(15-13-28)21-7-5-4-6-20(21)24/h4-11,17,28,32H,12-16H2,1-3H3/t17-/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2170.208711 |
| Input SMILES | CN([C@H](c1nn(c(=S)n1c1ccc(cc1)F)C[NH+]1CCN(CC1)c1ccccc1Cl)C)C |
| Number of orbitals | 546 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C23H30ClFN6S/c1-17(27(2)3)22-26-30(23(32)31(22)19-10-8-18(25)9-11-19)16-28-12-14-29(15-13-28)21-7-5-4-6-20(21)24/h4-11,17,28,32H,12-16H2,1-3H3/t17-/m0/s1 |
| Total Energy | -2170.180547 |
| Entropy | 3.083481D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2170.179603 |
| Standard InChI Key | InChIKey=JQWNVGAKVOYYBB-KRWDZBQOSA-N |
| Final Isomeric SMILES | C[C@H](N(C)C)C1=NN(C[NH]2CCN(CC2)[C]3[CH][CH][CH][CH][C]3Cl)[C](S)N1[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | CN([C@H](C1=NN([C]([N]1[C]1[CH][CH][C]([CH][CH]1)F)S)C[NH]1CC[N@](CC1)[C]1[CH][CH][CH][CH][C]1Cl)C)C |
| Gibbs energy | -2170.271537 |
| Thermal correction to Energy | 0.573928 |
| Thermal correction to Enthalpy | 0.574872 |
| Thermal correction to Gibbs energy | 0.482939 |
