GENERAL INFO

Title: C_14_R_1_14_R_1_14_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486847
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H8N2
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
C1 H7 1.089147
C1 H8 1.088964
C1 H6 1.085240
C1 N2 1.518097
N2 C3 1.229267
N2 H9 1.035341
C3 N4 1.229259
N4 H10 1.035341
N4 C5 1.518147
C5 H11 1.089113
C5 H12 1.085304
C5 H13 1.088844

Total SCF energy

Value Units
Total Energy -227.34706178 Eh
Nuclear Repulsion 174.21872475 Eh
Electronic Energy -401.56578652 Eh
One Electron Energy -633.20151545 Eh
Two Electron Energy 231.63572892 Eh
Potential Energy -453.04318375 Eh
Kinetic Energy 225.69612197 Eh
Virial Ratio 2.00731488

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.03719 -0.04766 -0.01047
y -1.97039 2.49855 0.52816
z 0.21037 -0.27080 -0.06043
μ [Debye] 1.35150

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -227.34706178 Eh
Dispersion correction -0.00458639 Eh
Final Single Point Energy -227.33236411 Eh
Nuclear Repulsion 174.21872475 Eh
Zero point vibrational energy 0.11736817 Eh
Total enthalpy -227.20758091 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00630497 Eh
Rotational entropy 0.01220983 Eh
Translational entropy 0.01840817 Eh
Final entropy 0.03692298 Eh
Final Gibbs free energy -227.24450389 Eh

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