| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C(=O)/C(=C\c2cccc(n2)/C=N\NC(=O)Nc3ccc(cc3)/N=N/c4ccccc4)/SC1=S |
| Molar mass | 515.11982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.56118 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.465062 |
| InChI | InChI=1/C25H21N7O2S2/c1-2-32-23(33)22(36-25(32)35)15-20-9-6-10-21(27-20)16-26-31-24(34)28-17-11-13-19(14-12-17)30-29-18-7-4-3-5-8-18/h3-16H,2H2,1H3,(H2,28,31,34)/b22-15+,26-16-,30-29?/f/h28,31H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -2284.326738 |
| Input SMILES | CCN1C(=S)S/C(=C/c2cccc(n2)/C=N\NC(=O)Nc2ccc(cc2)/N=N/c2ccccc2)/C1=O |
| Number of orbitals | 590 |
| Number of virtual orbitals | 456 |
| Standard InChI | InChI=1S/C25H21N7O2S2/c1-2-32-23(33)22(36-25(32)35)15-20-9-6-10-21(27-20)16-26-31-24(34)28-17-11-13-19(14-12-17)30-29-18-7-4-3-5-8-18/h3-16H,2H2,1H3,(H2,28,31,34)/b22-15+,26-16-,30-29? |
| Total Energy | -2284.296736 |
| Entropy | 3.319940D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2284.295792 |
| Standard InChI Key | InChIKey=JGPHOZAWRNBGGK-OCTOHMIOSA-N |
| Final Isomeric SMILES | CCN1C(=S)S\C(=C\c2cccc(\C=N/NC(=O)Nc3ccc(cc3)N=Nc4ccccc4)n2)C1=O |
| SMILES | CCN1C(=S)S/C(=C/c2cccc(n2)/C=N\NC(=O)Nc2ccc(cc2)/N=N/c2ccccc2)/C1=O |
| Gibbs energy | -2284.394776 |
| Thermal correction to Energy | 0.495064 |
| Thermal correction to Enthalpy | 0.496008 |
| Thermal correction to Gibbs energy | 0.397024 |
