GENERAL INFO

Title: S_20_R_1_20_R_1_20_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487423
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2S
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 S4 1.561123
N1 C2 1.504803
N1 H8 1.025467
C2 C3 1.505530
C2 H10 1.093458
C2 H9 1.093508
C3 H12 1.090474
C3 H11 1.093023
C3 H13 1.092928
S4 N5 1.561155
N5 C6 1.504149
N5 H14 1.025481
C6 C7 1.505260
C6 H16 1.093542
C6 H15 1.093420
C7 H19 1.092940
C7 H17 1.090272
C7 H18 1.092961

Total SCF energy

Value Units
Total Energy -665.55548210 Eh
Nuclear Repulsion 405.49766576 Eh
Electronic Energy -1071.05314786 Eh
One Electron Energy -1689.62232207 Eh
Two Electron Energy 618.56917420 Eh
Potential Energy -1328.44675284 Eh
Kinetic Energy 662.89127073 Eh
Virial Ratio 2.00401908

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.25182 0.38034 0.12851
y 2.89414 -4.40165 -1.50751
z 0.15725 -0.26141 -0.10416
μ [Debye] 3.85477

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -665.5554821 Eh
Dispersion correction -0.00902623 Eh
Final Single Point Energy -665.53357048 Eh
Nuclear Repulsion 405.49766576 Eh
Zero point vibrational energy 0.17141382 Eh
Total enthalpy -665.35200828 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01115163 Eh
Rotational entropy 0.01354194 Eh
Translational entropy 0.01913198 Eh
Final entropy 0.04382556 Eh
Final Gibbs free energy -665.39583384 Eh

Report data Creative Commons License
This HTML file Creative Commons License