GENERAL INFO

Title: S_13_R_1_13_R_1_13_hess_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487327
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: CH6N2S
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 H5 1.028167
N1 S2 1.557077
N1 H6 1.031672
S2 N3 1.553099
N3 C4 1.478660
N3 H7 1.033456
C4 H9 1.093791
C4 H10 1.093848
C4 H8 1.087426

Total SCF energy

Value Units
Total Energy -547.80813123 Eh
Nuclear Repulsion 184.38545544 Eh
Electronic Energy -732.19358667 Eh
One Electron Energy -1097.62209101 Eh
Two Electron Energy 365.42850434 Eh
Potential Energy -1093.99079784 Eh
Kinetic Energy 546.18266661 Eh
Virial Ratio 2.00297605

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -3.00505 3.22929 0.22424
y 4.80728 -4.34764 0.45963
z -0.88047 0.73487 -0.14561
μ [Debye] 1.35158

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -547.80813123 Eh
Dispersion correction -0.00391596 Eh
Final Single Point Energy -547.79606235 Eh
Nuclear Repulsion 184.38545544 Eh
Zero point vibrational energy 0.08440171 Eh
Total enthalpy -547.70535572 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0042226 Eh
Rotational entropy 0.01182538 Eh
Translational entropy 0.01852177 Eh
Final entropy 0.03456975 Eh
Final Gibbs free energy -547.73992547 Eh

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