| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)[C@H](CNC(=O)CCn1c(n[nH]c1=S)c2ccc(cc2)C)c3ccccc3Cl |
| Molar mass | 472.19379 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.66814 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.57115 |
| InChI | InChI=1/C24H32ClN5OS/c1-4-29(5-2)21(19-8-6-7-9-20(19)25)16-26-22(31)14-15-30-23(27-28-24(30)32)18-12-10-17(3)11-13-18/h6-13,21,28-29,32H,4-5,14-16H2,1-3H3,(H,26,31)/t21-/m1/s1/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2130.263892 |
| Input SMILES | CC[NH+]([C@@H](c1ccccc1Cl)CNC(=O)CCn1c(=S)[nH]nc1c1ccc(cc1)C)CC |
| Number of orbitals | 550 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C24H32ClN5OS/c1-4-29(5-2)21(19-8-6-7-9-20(19)25)16-26-22(31)14-15-30-23(27-28-24(30)32)18-12-10-17(3)11-13-18/h6-13,21,28-29,32H,4-5,14-16H2,1-3H3,(H,26,31)/t21-/m1/s1 |
| Total Energy | -2130.233905 |
| Entropy | 3.266510D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2130.232961 |
| Standard InChI Key | InChIKey=SUIMMXTZYIQOOX-OAQYLSRUSA-N |
| Final Isomeric SMILES | CC[NH](CC)[C@H](CNC(=O)CCN1[C](S)NN=C1[C]2[CH][CH][C](C)[CH][CH]2)[C]3[CH][CH][CH][CH][C]3Cl |
| SMILES | CC[NH]([C@@H]([C]1[CH][CH][CH][CH][C]1Cl)C[NH][C](=O)CCN1[C](S)[NH]N=C1[C]1[CH][CH][C]([CH][CH]1)C)CC |
| Gibbs energy | -2130.330352 |
| Thermal correction to Energy | 0.601137 |
| Thermal correction to Enthalpy | 0.602082 |
| Thermal correction to Gibbs energy | 0.50469 |
