| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@H]1c3cccc(c3)F)C(=CS2)/C=C(/NCc4ccc5c(c4)OCO5)\[O-])C |
| Molar mass | 508.13425 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.11138 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.487127 |
| InChI | InChI=1/C26H23FN3O5S/c1-3-33-25(32)23-15(2)29-26-30(24(23)17-5-4-6-18(27)10-17)19(13-36-26)11-22(31)28-12-16-7-8-20-21(9-16)35-14-34-20/h4-11,13,24,28H,3,12,14H2,1-2H3/t24-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2032.093087 |
| Input SMILES | CCOC(=O)C1=C(C)N=C2N([C@H]1c1cccc(c1)F)C(=CS2)/C=C(/NCc1ccc2c(c1)OCO2)\[O-] |
| Number of orbitals | 590 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C26H23FN3O5S/c1-3-33-25(32)23-15(2)29-26-30(24(23)17-5-4-6-18(27)10-17)19(13-36-26)11-22(31)28-12-16-7-8-20-21(9-16)35-14-34-20/h4-11,13,24,28H,3,12,14H2,1-2H3/t24-/m0/s1 |
| Total Energy | -2032.062517 |
| Entropy | 3.323931D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2032.061572 |
| Standard InChI Key | InChIKey=HNKAJYKYDGLOSJ-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])NC[C]3[CH][CH][C]4OCO[C]4[CH]3)N2[C@H]1[C]5[CH][CH][CH][C](F)[CH]5 |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@H]1[C]1[CH][CH][CH][C]([CH]1)F)[C](=CS2)[CH][C]([O])NC[C]1[CH][CH][C]2[C]([CH]1)OCO2)C)=O |
| Gibbs energy | -2032.160675 |
| Thermal correction to Energy | 0.517698 |
| Thermal correction to Enthalpy | 0.518642 |
| Thermal correction to Gibbs energy | 0.419539 |
