GENERAL INFO

Title: S_14_P_1_14_O_P_1_14_O_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487336
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2OS
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 0

Bond distances

Atom1 Atom2 Distance
C1 H8 1.088983
C1 H7 1.093283
C1 N2 1.446977
C1 H9 1.090222
N2 S3 1.682669
N2 H10 1.014198
S3 O6 1.477271
S3 N4 1.707233
N4 H11 1.012592
N4 C5 1.453189
C5 H12 1.089925
C5 H13 1.088562
C5 H14 1.091856

Total SCF energy

Value Units
Total Energy -662.88139265 Eh
Nuclear Repulsion 344.38135510 Eh
Electronic Energy -1007.26274775 Eh
One Electron Energy -1593.81945724 Eh
Two Electron Energy 586.55670949 Eh
Potential Energy -1323.23670398 Eh
Kinetic Energy 660.35531133 Eh
Virial Ratio 2.00382534

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.25919 -1.07120 0.18799
y 7.73033 -6.29111 1.43922
z 3.01241 -3.07667 -0.06426
μ [Debye] 3.69289

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -662.88139265 Eh
Dispersion correction -0.00677292 Eh
Final Single Point Energy -662.86150159 Eh
Nuclear Repulsion 344.3813551 Eh
Zero point vibrational energy 0.11831666 Eh
Total enthalpy -662.73447207 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00852836 Eh
Rotational entropy 0.01294034 Eh
Translational entropy 0.01898232 Eh
Final entropy 0.04045102 Eh
Final Gibbs free energy -662.77492309 Eh

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