| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(sc1S(=O)(=O)N2CCC[C@@H](C2)C(=O)Nc3nc4c(cc(cc4s3)F)F)Cl |
| Molar mass | 476.98539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.76365 |
| Number of basis functions | 479 |
| Zero Point Vibrational Energy | 0.326412 |
| InChI | InChI=1/C17H14ClF2N3O3S3/c18-13-3-4-14(28-13)29(25,26)23-5-1-2-9(8-23)16(24)22-17-21-15-11(20)6-10(19)7-12(15)27-17/h3-4,6-7,9H,1-2,5,8H2,(H,21,22,24)/t9-/m0/s1/f/h22H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2890.331259 |
| Input SMILES | O=C([C@H]1CCCN(C1)S(=O)(=O)c1ccc(s1)Cl)Nc1sc2c(n1)c(F)cc(c2)F |
| Number of orbitals | 479 |
| Number of virtual orbitals | 357 |
| Standard InChI | InChI=1S/C17H14ClF2N3O3S3/c18-13-3-4-14(28-13)29(25,26)23-5-1-2-9(8-23)16(24)22-17-21-15-11(20)6-10(19)7-12(15)27-17/h3-4,6-7,9H,1-2,5,8H2,(H,21,22,24)/t9-/m0/s1 |
| Total Energy | -2890.307013 |
| Entropy | 2.837498D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2890.306069 |
| Standard InChI Key | InChIKey=JTEDXLNFDALTKN-VIFPVBQESA-N |
| Final Isomeric SMILES | F[C]1[CH][C](F)[C]2N=C(NC(=O)[C@H]3CCCN(C3)[S](=O)(=O)c4sc(Cl)cc4)S[C]2[CH]1 |
| SMILES | O=C([C@H]1CCCN(C1)S(=O)(=O)C1=[CH][CH]=C(S1)Cl)NC1=N[C]2[C]([CH][C]([CH][C]2F)F)S1 |
| Gibbs energy | -2890.390669 |
| Thermal correction to Energy | 0.350658 |
| Thermal correction to Enthalpy | 0.351602 |
| Thermal correction to Gibbs energy | 0.267002 |
