| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(cc[nH+]c1C[S@@](=O)c2[nH]c3cc(ccc3n2)OCOC)OCC(F)(F)F |
| Molar mass | 430.10484 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.99382 |
| Number of basis functions | 477 |
| Zero Point Vibrational Energy | 0.395878 |
| InChI | InChI=1/C18H19F3N3O4S/c1-11-15(22-6-5-16(11)27-9-18(19,20)21)8-29(25)17-23-13-4-3-12(28-10-26-2)7-14(13)24-17/h3-7,22H,8-10H2,1-2H3,(H,23,24)/t29-/m1/s1/f/h24H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1850.655804 |
| Input SMILES | COCOc1ccc2c(c1)[nH]c(n2)[S@](=O)Cc1[nH+]ccc(c1C)OCC(F)(F)F |
| Number of orbitals | 477 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C18H19F3N3O4S/c1-11-15(22-6-5-16(11)27-9-18(19,20)21)8-29(25)17-23-13-4-3-12(28-10-26-2)7-14(13)24-17/h3-7,22H,8-10H2,1-2H3,(H,23,24)/t29-/m1/s1 |
| Total Energy | -1850.629925 |
| Entropy | 2.985376D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1850.628981 |
| Standard InChI Key | InChIKey=DNGAGXPBYLQEFC-GDLZYMKVSA-N |
| Final Isomeric SMILES | COCO[C]1[CH][CH][C]2[N][C](N[C]2[CH]1)[S@]([O])C[C]3N[CH][CH][C](OCC(F)(F)F)[C]3C |
| SMILES | COCO[C]1[CH][CH][C]2[C]([CH]1)[NH][C]([N]2)[S@]([O])C[C]1[C]([C]([CH][CH][NH]1)OCC(F)(F)F)C |
| Gibbs energy | -1850.71799 |
| Thermal correction to Energy | 0.421757 |
| Thermal correction to Enthalpy | 0.422702 |
| Thermal correction to Gibbs energy | 0.333692 |
