| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3ccsc3)C(=CS2)/C=C(/NCCN4CCOCC4)\[O-])C |
| Molar mass | 475.14737 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.34539 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.511185 |
| InChI | InChI=1/C22H27N4O4S2/c1-3-30-21(28)19-15(2)24-22-26(20(19)16-4-11-31-13-16)17(14-32-22)12-18(27)23-5-6-25-7-9-29-10-8-25/h4,11-14,20,23H,3,5-10H2,1-2H3/t20-/m1/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2160.559296 |
| Input SMILES | CCOC(=O)C1=C(C)N=C2N([C@@H]1c1cscc1)C(=CS2)/C=C(/NCCN1CCOCC1)\[O-] |
| Number of orbitals | 542 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C22H27N4O4S2/c1-3-30-21(28)19-15(2)24-22-26(20(19)16-4-11-31-13-16)17(14-32-22)12-18(27)23-5-6-25-7-9-29-10-8-25/h4,11-14,20,23H,3,5-10H2,1-2H3/t20-/m1/s1 |
| Total Energy | -2160.529678 |
| Entropy | 3.253698D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2160.528734 |
| Standard InChI Key | InChIKey=RSTDSFGGFONZKP-HXUWFJFHSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])NCCN3CCOCC3)N2[C@@H]1c4cscc4 |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1=CSC=[CH]1)[C](=CS2)[CH][C]([O])NCCN1CCOCC1)C)=O |
| Gibbs energy | -2160.625743 |
| Thermal correction to Energy | 0.540802 |
| Thermal correction to Enthalpy | 0.541747 |
| Thermal correction to Gibbs energy | 0.444737 |
