| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1nnc(n1NC(=S)NC(=O)c2cc(c(c(c2)OCC)OCC)OCC)SCc3ccccc3 |
| Molar mass | 529.18175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.8412 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.581463 |
| InChI | InChI=1/C25H33N5O4S2/c1-5-21-27-28-25(36-16-17-12-10-9-11-13-17)30(21)29-24(35)26-23(31)18-14-19(32-6-2)22(34-8-4)20(15-18)33-7-3/h9-15,25,28H,5-8,16H2,1-4H3,(H2,26,29,31,35)/t25-/m0/s1/f/h26,29H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2330.820594 |
| Input SMILES | CCOc1cc(cc(c1OCC)OCC)C(=O)NC(=S)Nn1c(CC)nnc1SCc1ccccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C25H33N5O4S2/c1-5-21-27-28-25(36-16-17-12-10-9-11-13-17)30(21)29-24(35)26-23(31)18-14-19(32-6-2)22(34-8-4)20(15-18)33-7-3/h9-15,25,28H,5-8,16H2,1-4H3,(H2,26,29,31,35)/t25-/m0/s1 |
| Total Energy | -2330.784663 |
| Entropy | 3.822908D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2330.783719 |
| Standard InChI Key | InChIKey=JGORLLQATGAWPS-VWLOTQADSA-N |
| Final Isomeric SMILES | CCOc1cc(cc(OCC)c1OCC)C(=O)NC(=S)NN2[C@H](NN=C2CC)SCc3ccccc3 |
| SMILES | CCOc1cc(cc(c1OCC)OCC)C(=O)NC(=S)NN1[C@H](NN=C1CC)SCc1ccccc1 |
| Gibbs energy | -2330.897699 |
| Thermal correction to Energy | 0.617394 |
| Thermal correction to Enthalpy | 0.618338 |
| Thermal correction to Gibbs energy | 0.504358 |
