GENERAL INFO

Title: S_22_R_1_22_R_1_22_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487447
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2S
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 C2 1.508613
C1 H12 1.091252
C1 H14 1.091720
C1 H13 1.090305
C2 N3 1.511078
C2 H16 1.091944
C2 H15 1.092393
N3 S6 1.567940
N3 C4 1.487985
C4 C5 1.520746
C4 H18 1.087130
C4 H17 1.089093
C5 H19 1.090013
C5 H21 1.090084
C5 H20 1.088822
S6 N7 1.568113
N7 C10 1.510702
N7 C8 1.487884
C8 H23 1.088973
C8 H22 1.087997
C8 C9 1.520396
C9 H24 1.089902
C9 H26 1.088733
C9 H25 1.089972
C10 H27 1.092445
C10 C11 1.509028
C10 H28 1.092038
C11 H30 1.091028
C11 H31 1.092113
C11 H29 1.090340

Total SCF energy

Value Units
Total Energy -822.51909753 Eh
Nuclear Repulsion 822.29387511 Eh
Electronic Energy -1644.81297264 Eh
One Electron Energy -2722.75099013 Eh
Two Electron Energy 1077.93801748 Eh
Potential Energy -1641.01502785 Eh
Kinetic Energy 818.49593032 Eh
Virial Ratio 2.00491532

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.23067 0.22678 -0.00388
y -2.80892 2.59886 -0.21007
z 0.59404 -0.55456 0.03948
μ [Debye] 0.54339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -822.51909753 Eh
Dispersion correction -0.01871701 Eh
Final Single Point Energy -822.48715841 Eh
Nuclear Repulsion 822.29387511 Eh
Zero point vibrational energy 0.28864228 Eh
Total enthalpy -822.18321271 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02050969 Eh
Rotational entropy 0.01473321 Eh
Translational entropy 0.01967447 Eh
Final entropy 0.05491736 Eh
Final Gibbs free energy -822.23813007 Eh

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