GENERAL INFO

Title: /high-field_ESIneg Hypotaurine_C10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495198
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C2H6NO2S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge -1

Bond distances

Atom1 Atom2 Distance
S1 O3 1.495618
S1 C5 1.849179
S1 O2 1.491565
N4 H12 1.012287
N4 C6 1.474836
N4 H11 1.012294
C5 H7 1.095588
C5 H8 1.092685
C5 C6 1.510827
C6 H10 1.095308
C6 H9 1.095216

Total SCF energy

Value Units
Total Energy -683.28918912826600 Eh
Nuclear Repulsion 315.91410383045121 Eh
Electronic Energy -999.20329304597340 Eh
One Electron Energy -1577.97635265410736 Eh
Two Electron Energy 578.77305960813396 Eh
Potential Energy -1364.69757900019476 Eh
Kinetic Energy 681.40838987192888 Eh
Virial Ratio 2.00276016451264

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 10.471971145 -8.177578012 2.294393133
y -0.753486196 0.683213170 -0.070273027
z -1.425284455 1.504417021 0.079132566
μ [Debye] 5.838084574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -683.28918913 Eh
Dispersion correction -0.00294198 Eh
Final Single Point Energy -683.29526257 Eh
Nuclear Repulsion 315.91410383 Eh
Zero point vibrational energy 0.09163551 Eh
Total enthalpy -683.19551857 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00754061 Eh
Rotational entropy 0.01303841 Eh
Translational entropy 0.01898201 Eh
Final entropy 0.03956103 Eh
Final Gibbs free energy -683.2350796 Eh

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