| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3ccc(cc3)F)NC(=O)Nc4ccccc4F |
| Molar mass | 510.12857 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.45915 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.451324 |
| InChI | InChI=1/C24H24F2N6O3S/c1-15(27-23(33)28-21-5-3-2-4-20(21)26)22-29-30-24(36-14-16-6-8-17(25)9-7-16)31(22)18-10-12-19(13-11-18)32(34)35/h2-13,15,24,30,34-35H,14H2,1H3,(H2,27,28,33)/t15-,24+/m1/s1/f/h27-28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2067.592118 |
| Input SMILES | O=C(Nc1ccccc1F)N[C@@H](c1nnc(n1c1ccc(cc1)[N+](=O)[O-])SCc1ccc(cc1)F)C |
| Number of orbitals | 584 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C24H24F2N6O3S/c1-15(27-23(33)28-21-5-3-2-4-20(21)26)22-29-30-24(36-14-16-6-8-17(25)9-7-16)31(22)18-10-12-19(13-11-18)32(34)35/h2-13,15,24,30,34-35H,14H2,1H3,(H2,27,28,33)/t15-,24+/m1/s1 |
| Total Energy | -2067.561905 |
| Entropy | 3.411068D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2067.560961 |
| Standard InChI Key | InChIKey=CNFXOWKKRXTKKU-MYYSRTQBSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)Nc1ccccc1F)C2=NN[C@H](SCc3ccc(F)cc3)N2c4ccc(cc4)N(O)O |
| SMILES | O=C(Nc1ccccc1F)N[C@@H](C1=NN[C@@H](N1c1ccc(cc1)N(O)O)SCc1ccc(cc1)F)C |
| Gibbs energy | -2067.662662 |
| Thermal correction to Energy | 0.481537 |
| Thermal correction to Enthalpy | 0.482481 |
| Thermal correction to Gibbs energy | 0.38078 |
