| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(nnc1SCC(=O)NN2C(=O)C(NC2=O)(c3ccccc3)c4ccccc4)c5ccccc5 |
| Molar mass | 498.14741 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.50216 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.482006 |
| InChI | InChI=1/C26H26N6O3S/c1-31-22(18-11-5-2-6-12-18)28-29-25(31)36-17-21(33)30-32-23(34)26(27-24(32)35,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,22,25,28-29H,17H2,1H3,(H,27,35)(H,30,33)/t22-,25-/m0/s1/f/h27,30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1945.715085 |
| Input SMILES | O=C(NN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1)CSc1nnc(n1C)c1ccccc1 |
| Number of orbitals | 588 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C26H26N6O3S/c1-31-22(18-11-5-2-6-12-18)28-29-25(31)36-17-21(33)30-32-23(34)26(27-24(32)35,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,22,25,28-29H,17H2,1H3,(H,27,35)(H,30,33)/t22-,25-/m0/s1 |
| Total Energy | -1945.68561 |
| Entropy | 3.272749D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1945.684665 |
| Standard InChI Key | InChIKey=ILWBSYANCDDJPC-DHLKQENFSA-N |
| Final Isomeric SMILES | CN1[C@H](NN[C@@H]1c2ccccc2)SCC(=O)NN3C(=O)NC(C3=O)(c4ccccc4)c5ccccc5 |
| SMILES | O=C(NN1C(=O)NC(C1=O)(c1ccccc1)c1ccccc1)CS[C@H]1NN[C@@H](N1C)c1ccccc1 |
| Gibbs energy | -1945.782242 |
| Thermal correction to Energy | 0.511481 |
| Thermal correction to Enthalpy | 0.512426 |
| Thermal correction to Gibbs energy | 0.414849 |
