| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC2=C([C@@H](c3c(nc(nc3[O-])SCc4ccccc4F)N2)c5ccc(cc5)[N+](=O)[O-])C(=O)C1)C |
| Molar mass | 505.13458 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.95411 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.477396 |
| InChI | InChI=1/C26H22FN4O4S/c1-26(2)11-18-21(19(32)12-26)20(14-7-9-16(10-8-14)31(34)35)22-23(28-18)29-25(30-24(22)33)36-13-15-5-3-4-6-17(15)27/h3-10,20H,11-13H2,1-2H3,(H,28,29)/t20-/m0/s1/f/h28H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2011.086328 |
| Input SMILES | O=C1CC(C)(C)CC2=C1[C@H](c1ccc(cc1)[N+](=O)[O-])c1c(N2)nc(nc1[O-])SCc1ccccc1F |
| Number of orbitals | 588 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C26H22FN4O4S/c1-26(2)11-18-21(19(32)12-26)20(14-7-9-16(10-8-14)31(34)35)22-23(28-18)29-25(30-24(22)33)36-13-15-5-3-4-6-17(15)27/h3-10,20H,11-13H2,1-2H3,(H,28,29)/t20-/m0/s1 |
| Total Energy | -2011.057214 |
| Entropy | 3.189066D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2011.05627 |
| Standard InChI Key | InChIKey=JJWYOZTZJCYONA-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC1(C)CC(=O)C2=C(C1)N[C]3[N][C]([N]C(=O)[C]3[C@H]2[C]4[CH][CH][C]([CH][CH]4)N([O])[O])SC[C]5[CH][CH][CH][CH][C]5F |
| SMILES | O=C1CC(C)(C)CC2=C1[C@H]([C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])[C]1[C]([N][C]([N][C]1=O)SC[C]1[CH][CH][CH][CH][C]1F)N2 |
| Gibbs energy | -2011.151352 |
| Thermal correction to Energy | 0.50651 |
| Thermal correction to Enthalpy | 0.507454 |
| Thermal correction to Gibbs energy | 0.412372 |
