Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1(N)CN(C1)C1=CN=CC=N1 |
Molar mass | 164.1062 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.23712 |
Number of basis functions | 204 |
Zero Point Vibrational Energy | 0.217261 |
InChI | InChI=1/C8H18N4/c1-8(9)5-12(6-8)7-4-10-2-3-11-7/h7,10-11H,2-6,9H2,1H3/t7-/m0/s1 |
Number of occupied orbitals | 44 |
Energy at 0K | -527.463056 |
Input SMILES | CC1(N)CN(C1)C1=CN=CC=N1 |
Number of orbitals | 204 |
Number of virtual orbitals | 160 |
Standard InChI | InChI=1S/C8H18N4/c1-8(9)5-12(6-8)7-4-10-2-3-11-7/h7,10-11H,2-6,9H2,1H3/t7-/m0/s1 |
Total Energy | -527.452877 |
Entropy | 1.593762D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -527.451933 |
Standard InChI Key | InChIKey=QUAXILDGLXADOM-ZETCQYMHSA-N |
Final Isomeric SMILES | C[C@]1(N)CN(C1)[C@H]2CNCCN2 |
SMILES | C[C@]1(N)C[N@@](C1)[C@H]1CNCCN1 |
Gibbs energy | -527.499451 |
Thermal correction to Energy | 0.22744 |
Thermal correction to Enthalpy | 0.228385 |
Thermal correction to Gibbs energy | 0.180867 |