GENERAL INFO

Title: C_19_R_1_19_R_1_19_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486907
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
N1 H7 1.035076
N1 H6 1.035049
N1 C2 1.236655
C2 N3 1.217895
N3 H8 1.037236
N3 C4 1.603190
C4 C5 1.492143
C4 H10 1.091690
C4 H9 1.091622
C5 H11 1.090062
C5 H12 1.094367
C5 H13 1.090069

Total SCF energy

Value Units
Total Energy -227.33840877 Eh
Nuclear Repulsion 176.60850546 Eh
Electronic Energy -403.94691424 Eh
One Electron Energy -638.19981241 Eh
Two Electron Energy 234.25289817 Eh
Potential Energy -453.00251768 Eh
Kinetic Energy 225.66410891 Eh
Virial Ratio 2.00741943

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.59658 5.68180 2.08522
y 1.38851 -1.61687 -0.22837
z 1.04599 -1.28182 -0.23583
μ [Debye] 5.36548

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -227.33840877 Eh
Dispersion correction -0.00491921 Eh
Final Single Point Energy -227.32580925 Eh
Nuclear Repulsion 176.60850546 Eh
Zero point vibrational energy 0.11647966 Eh
Total enthalpy -227.2021049 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00577228 Eh
Rotational entropy 0.01226007 Eh
Translational entropy 0.01840817 Eh
Final entropy 0.03644052 Eh
Final Gibbs free energy -227.23854543 Eh

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