| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](N2C(=CSC2=N1)/C=C(/NCc3cccnc3)\[O-])c4cccs4)C(=O)OCC=C |
| Molar mass | 465.10551 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.47873 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.435657 |
| InChI | InChI=1/C23H21N4O3S2/c1-3-9-30-22(29)20-15(2)26-23-27(21(20)18-7-5-10-31-18)17(14-32-23)11-19(28)25-13-16-6-4-8-24-12-16/h3-8,10-12,14,21,25H,1,9,13H2,2H3/t21-/m1/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -2120.147575 |
| Input SMILES | C=CCOC(=O)C1=C(C)N=C2N([C@@H]1c1cccs1)C(=CS2)/C=C(/NCc1cccnc1)\[O-] |
| Number of orbitals | 530 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H21N4O3S2/c1-3-9-30-22(29)20-15(2)26-23-27(21(20)18-7-5-10-31-18)17(14-32-23)11-19(28)25-13-16-6-4-8-24-12-16/h3-8,10-12,14,21,25H,1,9,13H2,2H3/t21-/m1/s1 |
| Total Energy | -2120.119391 |
| Entropy | 3.133490D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2120.118447 |
| Standard InChI Key | InChIKey=OALDKSCDUHILBQ-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C]1[N][C]2SC=C([CH][C]([O])NC[C]3[CH][CH][CH][N][CH]3)N2[C@@H]([C]1C(=O)OCC=C)c4sccc4 |
| SMILES | C=CCO[C]([C]1[C]([N][C]2[N]([C@@H]1C1=[CH][CH]=CS1)[C](=CS2)[CH][C]([O])NC[C]1[CH][CH][CH][N][CH]1)C)=O |
| Gibbs energy | -2120.211872 |
| Thermal correction to Energy | 0.463841 |
| Thermal correction to Enthalpy | 0.464785 |
| Thermal correction to Gibbs energy | 0.371359 |
