| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1nnc(s1)NC(=O)[C@H](C)Sc2nnc(n2CC(C)C)c3ccncc3 |
| Molar mass | 417.14055 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.53835 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.43852 |
| InChI | InChI=1/C18H23N7OS2/c1-5-14-21-23-17(28-14)20-16(26)12(4)27-18-24-22-15(25(18)10-11(2)3)13-6-8-19-9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,20,23,26)/t12-/m0/s1/f/h20H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1945.580875 |
| Input SMILES | CCc1nnc(s1)NC(=O)[C@@H](Sc1nnc(n1CC(C)C)c1ccncc1)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C18H23N7OS2/c1-5-14-21-23-17(28-14)20-16(26)12(4)27-18-24-22-15(25(18)10-11(2)3)13-6-8-19-9-7-13/h6-9,11-12H,5,10H2,1-4H3,(H,20,23,26)/t12-/m0/s1 |
| Total Energy | -1945.554167 |
| Entropy | 3.059333D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1945.553223 |
| Standard InChI Key | InChIKey=IITZIGMLRHQYTO-LBPRGKRZSA-N |
| Final Isomeric SMILES | CCc1sc(NC(=O)[C@H](C)S[C]2[N]N=C([C]3[CH][CH][N][CH][CH]3)N2CC(C)C)nn1 |
| SMILES | CCC1=NN=[C](S1)NC(=O)[C@@H](S[C]1[N][N]=C(N1CC(C)C)[C]1[CH][CH][N][CH][CH]1)C |
| Gibbs energy | -1945.644437 |
| Thermal correction to Energy | 0.465227 |
| Thermal correction to Enthalpy | 0.466172 |
| Thermal correction to Gibbs energy | 0.374957 |
