| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=c2ccccc2=[NH+]1)C(=O)[C@@H](C)S[C@@H]3NN=C(N3C)c4ccccc4F |
| Molar mass | 397.14984 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.19436 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.432048 |
| InChI | InChI=1/C21H22FN4OS/c1-12-18(15-9-5-7-11-17(15)23-12)19(27)13(2)28-21-25-24-20(26(21)3)14-8-4-6-10-16(14)22/h4-13,21,23,25H,1-3H3/t12-,13+,21+/m0/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1596.952818 |
| Input SMILES | C[C@H](C(=O)C1=c2ccccc2=[NH+][C@H]1C)S[C@@H]1NN=C(N1C)c1ccccc1F |
| Number of orbitals | 468 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C21H22FN4OS/c1-12-18(15-9-5-7-11-17(15)23-12)19(27)13(2)28-21-25-24-20(26(21)3)14-8-4-6-10-16(14)22/h4-13,21,23,25H,1-3H3/t12-,13+,21+/m0/s1 |
| Total Energy | -1596.928374 |
| Entropy | 2.747107D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1596.92743 |
| Standard InChI Key | InChIKey=LTHGBOZQHFEHSN-OSRJUQGESA-N |
| Final Isomeric SMILES | C[C@@H]1N[C]2C=CC=CC2=C1C(=O)[C@@H](C)S[C@@H]3NN=C([C]4[CH][CH][CH][CH][C]4F)N3C |
| SMILES | C[C@H](C(=O)C1=[C]2[CH]=[CH][CH]=[CH][C]2[NH][C@H]1C)S[C@@H]1NN=C(N1C)[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1597.009335 |
| Thermal correction to Energy | 0.456492 |
| Thermal correction to Enthalpy | 0.457436 |
| Thermal correction to Gibbs energy | 0.375531 |
