GENERAL INFO

Title: C_27_R_1_27_R_1_27_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487015
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H6N2
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
N1 C2 1.236128
N1 H9 1.034934
N1 H8 1.034917
C2 N3 1.227829
N3 C4 1.475044
N3 C7 1.476174
C4 H10 1.079240
C4 C5 1.328960
C5 C6 1.473274
C5 H11 1.082202
C6 H12 1.082244
C6 C7 1.328805
C7 H13 1.079259

Total SCF energy

Value Units
Total Energy -302.12882465 Eh
Nuclear Repulsion 270.97469710 Eh
Electronic Energy -573.10352175 Eh
One Electron Energy -923.17297409 Eh
Two Electron Energy 350.06945234 Eh
Potential Energy -602.10726542 Eh
Kinetic Energy 299.97844077 Eh
Virial Ratio 2.00716846

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.64052 2.26191 2.90242
y -0.05252 -0.15773 -0.21025
z -0.09142 -0.34736 -0.43878
μ [Debye] 7.48031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -302.12882465 Eh
Dispersion correction -0.00613317 Eh
Final Single Point Energy -302.11767111 Eh
Nuclear Repulsion 270.9746971 Eh
Zero point vibrational energy 0.1052746 Eh
Total enthalpy -302.00540465 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00509168 Eh
Rotational entropy 0.01280954 Eh
Translational entropy 0.01878537 Eh
Final entropy 0.03668659 Eh
Final Gibbs free energy -302.04209124 Eh

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