| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc2=C[C@@H](C(=O)[NH+]=c2cc1OC)CN(Cc3cccs3)S(=O)(=O)c4ccc(cc4)F |
| Molar mass | 489.09542 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.66212 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.456322 |
| InChI | InChI=1/C23H22FN2O5S2/c1-30-21-11-15-10-16(23(27)25-20(15)12-22(21)31-2)13-26(14-18-4-3-9-32-18)33(28,29)19-7-5-17(24)6-8-19/h3-12,16H,13-14H2,1-2H3,(H,25,27)/t16-/m1/s1/f/h25H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2260.667642 |
| Input SMILES | COc1cc2=[NH+]C(=O)[C@H](C=c2cc1OC)CN(S(=O)(=O)c1ccc(cc1)F)Cc1cccs1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C23H22FN2O5S2/c1-30-21-11-15-10-16(23(27)25-20(15)12-22(21)31-2)13-26(14-18-4-3-9-32-18)33(28,29)19-7-5-17(24)6-8-19/h3-12,16H,13-14H2,1-2H3,(H,25,27)/t16-/m1/s1 |
| Total Energy | -2260.639187 |
| Entropy | 3.137917D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2260.638243 |
| Standard InChI Key | InChIKey=NYQXENPANPLDBI-MRXNPFEDSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]2NC(=O)[C@@H](CN(Cc3sccc3)[S]([O])(=O)[C]4[CH][CH][C](F)[CH][CH]4)C=C2C=C1OC |
| SMILES | CO[C]1=C[C]2=C[C@H](CN([S@]([O])(=O)[C]3[CH][CH][C]([CH][CH]3)F)CC3=[CH][CH]=[CH]S3)C(=O)N[C]2[CH][C]1[O]C |
| Gibbs energy | -2260.7318 |
| Thermal correction to Energy | 0.484777 |
| Thermal correction to Enthalpy | 0.485721 |
| Thermal correction to Gibbs energy | 0.392165 |
