Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | C[C@@H]1CC(=C(S1)C)C(=O)CCC(=O)/N=c\2/[nH]cn[nH]2 |
Molar mass | 282.11505 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.46597 |
Number of basis functions | 325 |
Zero Point Vibrational Energy | 0.327619 |
InChI | InChI=1/C12H18N4O2S/c1-7-5-9(8(2)19-7)10(17)3-4-11(18)15-12-13-6-14-16-12/h7,14H,3-6H2,1-2H3,(H2,13,15,16,18)/t7-/m1/s1/f/h13,16H |
Number of occupied orbitals | 75 |
Energy at 0K | -1229.583104 |
Input SMILES | C[C@@H]1CC(=C(S1)C)C(=O)CCC(=O)/N=c\1/[nH]cn[nH]1 |
Number of orbitals | 325 |
Number of virtual orbitals | 250 |
Standard InChI | InChI=1S/C12H18N4O2S/c1-7-5-9(8(2)19-7)10(17)3-4-11(18)15-12-13-6-14-16-12/h7,14H,3-6H2,1-2H3,(H2,13,15,16,18)/t7-/m1/s1 |
Total Energy | -1229.564349 |
Entropy | 2.374040D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1229.563404 |
Standard InChI Key | InChIKey=PAMGQMLZQSCLIU-SSDOTTSWSA-N |
Final Isomeric SMILES | C[C@@H]1CC(=C(C)S1)C(=O)CCC(=O)[N][C]2NCNN2 |
SMILES | C[C@@H]1CC(=C(S1)C)C(=O)CCC(=O)[N][C]1NCNN1 |
Gibbs energy | -1229.634186 |
Thermal correction to Energy | 0.346374 |
Thermal correction to Enthalpy | 0.347319 |
Thermal correction to Gibbs energy | 0.276537 |