| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(=C2[C@H]([C@@H]3C(=NC(=NC3=O)SCc4ccccc4F)N=C2C1)c5cccc(c5)[N+](=O)[O-])[O-])C |
| Molar mass | 505.13458 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.23601 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.476293 |
| InChI | InChI=1/C26H22FN4O4S/c1-26(2)11-18-21(19(32)12-26)20(14-7-5-8-16(10-14)31(34)35)22-23(28-18)29-25(30-24(22)33)36-13-15-6-3-4-9-17(15)27/h3-10,20,22H,11-13H2,1-2H3/t20-,22-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2011.070894 |
| Input SMILES | O=C1N=C(SCc2ccccc2F)N=C2[C@H]1[C@H](c1cccc(c1)[N+](=O)[O-])C1=C([O-])CC(CC1=N2)(C)C |
| 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(14-7-5-8-16(10-14)31(34)35)22-23(28-18)29-25(30-24(22)33)36-13-15-6-3-4-9-17(15)27/h3-10,20,22H,11-13H2,1-2H3/t20-,22-/m1/s1 |
| Total Energy | -2011.041909 |
| Entropy | 3.172363D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2011.040965 |
| Standard InChI Key | InChIKey=FORSORCSRSIEQE-IFMALSPDSA-N |
| Final Isomeric SMILES | CC1(C)C[C]2[N][C]3[N][C]([N]C(=O)[C@@H]3[C@H]([C]4[CH][CH][CH][C]([CH]4)N([O])[O])[C]2C(=O)C1)SC[C]5[CH][CH][CH][CH][C]5F |
| SMILES | O=C1CC(C)(C)C[C]2[C]1[C@@H]([C]1[CH][CH][CH][C]([CH]1)[N]([O])[O])[C@@H]1[C]([N]2)[N][C]([N][C]1=O)SC[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -2011.135549 |
| Thermal correction to Energy | 0.505278 |
| Thermal correction to Enthalpy | 0.506222 |
| Thermal correction to Gibbs energy | 0.411638 |
