| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1cc(ccc1OCC=C)[C@@H]2C(=C(C(=O)N2c3nnc(s3)C)[O-])C(=O)/C=C/c4ccccc4 |
| Molar mass | 502.14367 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.15765 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.497791 |
| InChI | InChI=1/C27H24N3O5S/c1-4-15-35-21-14-12-19(16-22(21)34-5-2)24-23(20(31)13-11-18-9-7-6-8-10-18)25(32)26(33)30(24)27-29-28-17(3)36-27/h4,6-14,16,24H,1,5,15H2,2-3H3/b13-11+/t24-/m1/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1971.052082 |
| Input SMILES | C=CCOc1ccc(cc1OCC)[C@H]1N(c2nnc(s2)C)C(=O)C(=C1C(=O)/C=C/c1ccccc1)[O-] |
| Number of orbitals | 592 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C27H24N3O5S/c1-4-15-35-21-14-12-19(16-22(21)34-5-2)24-23(20(31)13-11-18-9-7-6-8-10-18)25(32)26(33)30(24)27-29-28-17(3)36-27/h4,6-14,16,24H,1,5,15H2,2-3H3/b13-11+/t24-/m1/s1 |
| Total Energy | -1971.020113 |
| Entropy | 3.431628D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1971.019169 |
| Standard InChI Key | InChIKey=QGXRKADXUHTHFI-CYNGKWMKSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][C]([CH][CH][C]1OCC=C)[C@@H]2[C](C(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)C(=O)N2[C]4[N]N=C(C)S4 |
| SMILES | C=CCO[C]1[CH][CH][C]([CH][C]1OCC)[C@H]1N([C]2[N]N=C(S2)C)C(=O)[C]([C]1[C](=O)/C=C/[C]1[CH][CH][CH][CH][CH]1)=O |
| Gibbs energy | -1971.121483 |
| Thermal correction to Energy | 0.52976 |
| Thermal correction to Enthalpy | 0.530704 |
| Thermal correction to Gibbs energy | 0.42839 |
