| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3cccc(c3)Cl)C(=CS2)/C=C(/N4CCOCC4)\[O-])c5ccccc5 |
| Molar mass | 522.12543 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.68988 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.5132 |
| InChI | InChI=1/C27H25ClN3O4S/c1-2-35-26(33)23-24(18-7-4-3-5-8-18)29-27-31(25(23)19-9-6-10-20(28)15-19)21(17-36-27)16-22(32)30-11-13-34-14-12-30/h3-10,15-17,25H,2,11-14H2,1H3/t25-/m1/s1 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2356.285489 |
| Input SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c1cccc(c1)Cl)C(=CS2)/C=C(/N1CCOCC1)\[O-])c1ccccc1 |
| Number of orbitals | 598 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H25ClN3O4S/c1-2-35-26(33)23-24(18-7-4-3-5-8-18)29-27-31(25(23)19-9-6-10-20(28)15-19)21(17-36-27)16-22(32)30-11-13-34-14-12-30/h3-10,15-17,25H,2,11-14H2,1H3/t25-/m1/s1 |
| Total Energy | -2356.255153 |
| Entropy | 3.278819D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2356.254209 |
| Standard InChI Key | InChIKey=WQZBOBIAQLPGDY-RUZDIDTESA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C]([N][C]2SC=C([CH][C]([O])N3CCOCC3)N2[C@@H]1[C]4[CH][CH][CH][C](Cl)[CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][CH][C]([CH]1)Cl)[C](=CS2)[CH][C]([O])N1CCOCC1)[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -2356.351967 |
| Thermal correction to Energy | 0.543535 |
| Thermal correction to Enthalpy | 0.544479 |
| Thermal correction to Gibbs energy | 0.446722 |
