GENERAL INFO

Title: S_16_R_1_16_R_1_16_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487363
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
C1 H9 1.088435
C1 H10 1.090214
C1 H8 1.090192
C1 N2 1.494980
N2 S4 1.567637
N2 C3 1.474256
C3 H12 1.089606
C3 H11 1.091054
C3 H13 1.084243
S4 N5 1.567624
N5 C7 1.474028
N5 C6 1.495546
C6 H14 1.090318
C6 H15 1.088507
C6 H16 1.090092
C7 H18 1.091002
C7 H17 1.084344
C7 H19 1.089796

Total SCF energy

Value Units
Total Energy -665.55148647 Eh
Nuclear Repulsion 419.90828673 Eh
Electronic Energy -1085.45977320 Eh
One Electron Energy -1717.86670056 Eh
Two Electron Energy 632.40692736 Eh
Potential Energy -1328.45879871 Eh
Kinetic Energy 662.90731224 Eh
Virial Ratio 2.00398875

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.72140 -0.66598 0.05542
y 2.09865 -1.93902 0.15962
z -4.52303 4.17885 -0.34418
μ [Debye] 0.97458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -665.55148647 Eh
Dispersion correction -0.00967775 Eh
Final Single Point Energy -665.52917099 Eh
Nuclear Repulsion 419.90828673 Eh
Zero point vibrational energy 0.17121165 Eh
Total enthalpy -665.34736236 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01180395 Eh
Rotational entropy 0.01343403 Eh
Translational entropy 0.01913198 Eh
Final entropy 0.04436996 Eh
Final Gibbs free energy -665.39173232 Eh

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