| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCc2c(sc(c2C(=O)OC)NC(=O)[C@H]3CCCN3S(=O)(=O)c4ccc(cc4)F)C1 |
| Molar mass | 496.13762 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29018 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.52283 |
| InChI | InChI=1/C22H27FN3O5S2/c1-3-25-12-10-16-18(13-25)32-21(19(16)22(28)31-2)24-20(27)17-5-4-11-26(17)33(29,30)15-8-6-14(23)7-9-15/h6-9,17,25H,3-5,10-13H2,1-2H3,(H,24,27)/t17-/m1/s1/f/h24H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2280.175367 |
| Input SMILES | COC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(cc2)F)sc2c1CC[NH+](C2)CC |
| Number of orbitals | 557 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C22H27FN3O5S2/c1-3-25-12-10-16-18(13-25)32-21(19(16)22(28)31-2)24-20(27)17-5-4-11-26(17)33(29,30)15-8-6-14(23)7-9-15/h6-9,17,25H,3-5,10-13H2,1-2H3,(H,24,27)/t17-/m1/s1 |
| Total Energy | -2280.145708 |
| Entropy | 3.221935D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2280.144764 |
| Standard InChI Key | InChIKey=GLFGWXOKFPAEGW-QGZVFWFLSA-N |
| Final Isomeric SMILES | CC[NH]1CCC2=C(C1)S[C](NC(=O)[C@H]3CCCN3[S]([O])(=O)[C]4[CH][CH][C](F)[CH][CH]4)[C]2C(=O)OC |
| SMILES | CC[NH]1CC[C]2=C(C1)S[C]([C]2C(=O)OC)NC(=O)[C@H]1CCCN1[S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2280.240826 |
| Thermal correction to Energy | 0.552488 |
| Thermal correction to Enthalpy | 0.553433 |
| Thermal correction to Gibbs energy | 0.457371 |
