GENERAL INFO

Title: /high-field_ESIneg Hypotaurine_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495196
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 O2 1.490272
S1 O3 1.502667
S1 C5 1.843546
N4 H11 1.020521
N4 H12 1.013381
N4 C6 1.463527
C5 H8 1.094248
C5 H7 1.095276
C5 C6 1.525287
C6 H10 1.096266
C6 H9 1.096118

Total SCF energy

Value Units
Total Energy -683.29529290589483 Eh
Nuclear Repulsion 325.93304301888480 Eh
Electronic Energy -1009.22833482802730 Eh
One Electron Energy -1597.97685979663470 Eh
Two Electron Energy 588.74852496860740 Eh
Potential Energy -1364.70546045196352 Eh
Kinetic Energy 681.41016754606869 Eh
Virial Ratio 2.00276650606288

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 8.507191872 -7.115342963 1.391848909
y -2.789044417 1.863954086 -0.925090330
z -1.290260440 1.318264935 0.028004495
μ [Debye] 4.248545030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -683.29529291 Eh
Dispersion correction -0.00322771 Eh
Final Single Point Energy -683.30231156 Eh
Nuclear Repulsion 325.93304302 Eh
Zero point vibrational energy 0.0921519 Eh
Total enthalpy -683.20244298 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00655831 Eh
Rotational entropy 0.01290431 Eh
Translational entropy 0.01898201 Eh
Final entropy 0.03844464 Eh
Final Gibbs free energy -683.24088762 Eh

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