| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(=O)N(c1nnc(s1)SCC(=O)NN2C(=O)[C@](NC2=O)(CC)c3ccccc3)C4CC4 |
| Molar mass | 488.13005 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.24557 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.477822 |
| InChI | InChI=1/C21H24N6O4S2/c1-3-16(29)26(14-10-11-14)19-23-24-20(33-19)32-12-15(28)25-27-17(30)21(4-2,22-18(27)31)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,22,31)(H,25,28)/t21-/m0/s1/f/h22,25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2229.866948 |
| Input SMILES | CCC(=O)N(c1nnc(s1)SCC(=O)NN1C(=O)N[C@@](C1=O)(CC)c1ccccc1)C1CC1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C21H24N6O4S2/c1-3-16(29)26(14-10-11-14)19-23-24-20(33-19)32-12-15(28)25-27-17(30)21(4-2,22-18(27)31)13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,22,31)(H,25,28)/t21-/m0/s1 |
| Total Energy | -2229.835918 |
| Entropy | 3.403220D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2229.834974 |
| Standard InChI Key | InChIKey=LSFJDARRZNKCIZ-NRFANRHFSA-N |
| Final Isomeric SMILES | CCC(=O)N(C1CC1)c2sc(SCC(=O)NN3C(=O)N[C@@](CC)([C]4[CH][CH][CH][CH][CH]4)C3=O)nn2 |
| SMILES | CCC(=O)N(c1nnc(s1)SCC(=O)NN1C(=O)N[C@@](C1=O)(CC)[C]1[CH][CH][CH][CH][CH]1)C1CC1 |
| Gibbs energy | -2229.936441 |
| Thermal correction to Energy | 0.508851 |
| Thermal correction to Enthalpy | 0.509795 |
| Thermal correction to Gibbs energy | 0.408328 |
