GENERAL INFO

Title: S_27_R_1_27_R_1_27_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487507
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H6N2S
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 H9 1.021248
N1 H8 1.026455
N1 S2 1.576107
S2 N3 1.584843
N3 C7 1.356558
N3 C4 1.497478
C4 C5 1.328773
C4 H10 1.082369
C5 C6 1.449454
C5 H11 1.080640
C6 C7 1.380549
C6 H12 1.083150
C7 H13 1.078485

Total SCF energy

Value Units
Total Energy -661.85729238 Eh
Nuclear Repulsion 359.78655842 Eh
Electronic Energy -1021.64385081 Eh
One Electron Energy -1594.93932294 Eh
Two Electron Energy 573.29547213 Eh
Potential Energy -1321.25218134 Eh
Kinetic Energy 659.39488896 Eh
Virial Ratio 2.00373434

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.32668 2.65034 1.32366
y 2.02651 -1.61394 0.41257
z -1.98291 1.47051 -0.51240
μ [Debye] 3.75708

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -661.85729238 Eh
Dispersion correction -0.00688672 Eh
Final Single Point Energy -661.84483568 Eh
Nuclear Repulsion 359.78655842 Eh
Zero point vibrational energy 0.10116556 Eh
Total enthalpy -661.73588944 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00654865 Eh
Rotational entropy 0.01309695 Eh
Translational entropy 0.01905887 Eh
Final entropy 0.03870448 Eh
Final Gibbs free energy -661.77459393 Eh

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