| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1C(F)(F)F)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H]4CCSC4=O |
| Molar mass | 486.16744 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19222 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.527724 |
| InChI | InChI=1/C22H27F3N3O4S/c1-32-17-3-2-13(10-14(17)22(23,24)25)19(30)28-11-15(21(12-28)5-7-26-8-6-21)18(29)27-16-4-9-33-20(16)31/h2-3,10,15-16H,4-9,11-12,26H2,1H3,(H,27,29)/t15-,16+/m0/s1/f/h27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2006.782103 |
| Input SMILES | COc1ccc(cc1C(F)(F)F)C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@@H]1CCSC1=O |
| Number of orbitals | 553 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C22H27F3N3O4S/c1-32-17-3-2-13(10-14(17)22(23,24)25)19(30)28-11-15(21(12-28)5-7-26-8-6-21)18(29)27-16-4-9-33-20(16)31/h2-3,10,15-16H,4-9,11-12,26H2,1H3,(H,27,29)/t15-,16+/m0/s1 |
| Total Energy | -2006.753637 |
| Entropy | 3.052021D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2006.752692 |
| Standard InChI Key | InChIKey=HDQSARULSBMONA-JKSUJKDBSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1C(F)(F)F)C(=O)N2C[C@@H](C(=O)N[C@@H]3CCSC3=O)C4(CC[NH2]CC4)C2 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1C(F)(F)F)C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)N[C@@H]1CCS[C]1=O |
| Gibbs energy | -2006.843688 |
| Thermal correction to Energy | 0.55619 |
| Thermal correction to Enthalpy | 0.557134 |
| Thermal correction to Gibbs energy | 0.466139 |
