| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/C(=C/c2ccc(c(c2)OC)OCCSc3cccc4c3cccc4)/C(=O)N=C5N1N=C(S5)CC |
| Molar mass | 516.12898 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.1903 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.502117 |
| InChI | InChI=1/C27H26N4O3S2/c1-3-24-30-31-25(28)20(26(32)29-27(31)36-24)15-17-11-12-21(22(16-17)33-2)34-13-14-35-23-10-6-8-18-7-4-5-9-19(18)23/h4-12,15-16,18-19,28H,3,13-14H2,1-2H3/b20-15-,28-25?/t18-,19-/m1/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2273.26698 |
| Input SMILES | COc1cc(ccc1OCCSc1cccc2c1cccc2)/C=C/1\C(=O)N=c2n(C1=N)nc(s2)CC |
| Number of orbitals | 596 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C27H26N4O3S2/c1-3-24-30-31-25(28)20(26(32)29-27(31)36-24)15-17-11-12-21(22(16-17)33-2)34-13-14-35-23-10-6-8-18-7-4-5-9-19(18)23/h4-12,15-16,18-19,28H,3,13-14H2,1-2H3/b20-15-,28-25?/t18-,19-/m1/s1 |
| Total Energy | -2273.236329 |
| Entropy | 3.424652D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2273.235385 |
| Standard InChI Key | InChIKey=LJSPBOMBAZXNNZ-XWCLVUHVSA-N |
| Final Isomeric SMILES | CCC1=NN2C(=N)C(=C/c3ccc(OCCSC4=CC=C[C@H]5C=CC=C[C@@H]45)c(OC)c3)/C(=O)N=C2S1 |
| SMILES | COc1cc(ccc1OCCSC1=CC=C[C@@H]2[C@H]1C=CC=C2)/C=C/1\C(=O)N=c2n(C1=N)nc(s2)CC |
| Gibbs energy | -2273.337491 |
| Thermal correction to Energy | 0.532768 |
| Thermal correction to Enthalpy | 0.533712 |
| Thermal correction to Gibbs energy | 0.431606 |
