| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N(c1ccccc1)c2nc(cs2)/C=C/C(=O)NCCN3C(=O)/C(=C/c4ccccc4)/SC3=O |
| Molar mass | 518.10825 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15548 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.474906 |
| InChI | InChI=1/C26H22N4O4S2/c1-18(31)30(21-10-6-3-7-11-21)25-28-20(17-35-25)12-13-23(32)27-14-15-29-24(33)22(36-26(29)34)16-19-8-4-2-5-9-19/h2-13,16-17H,14-15H2,1H3,(H,27,32)/b13-12+,22-16-/f/h27H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2309.230823 |
| Input SMILES | O=C(/C=C/c1csc(n1)N(c1ccccc1)C(=O)C)NCCN1C(=O)S/C(=C\c2ccccc2)/C1=O |
| Number of orbitals | 592 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C26H22N4O4S2/c1-18(31)30(21-10-6-3-7-11-21)25-28-20(17-35-25)12-13-23(32)27-14-15-29-24(33)22(36-26(29)34)16-19-8-4-2-5-9-19/h2-13,16-17H,14-15H2,1H3,(H,27,32)/b13-12+,22-16- |
| Total Energy | -2309.199615 |
| Entropy | 3.512460D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2309.198671 |
| Standard InChI Key | InChIKey=AKGZFTFABUUXCW-CYYHYYEZSA-N |
| Final Isomeric SMILES | CC(=O)N(c1ccccc1)c2scc(/C=C/C(=O)NCCN3C(=O)S\C(=C/c4ccccc4)C3=O)n2 |
| SMILES | O=C(/C=C/c1csc(n1)N(c1ccccc1)C(=O)C)NCCN1C(=O)S/C(=C\c2ccccc2)/C1=O |
| Gibbs energy | -2309.303395 |
| Thermal correction to Energy | 0.506114 |
| Thermal correction to Enthalpy | 0.507058 |
| Thermal correction to Gibbs energy | 0.402334 |
