GENERAL INFO

Title: /high-field_ESIneg Hypotaurine_C3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495197
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 1.497639
S1 O2 1.496333
S1 C5 1.863641
N4 H11 1.015450
N4 H12 1.013542
N4 C6 1.462809
C5 H8 1.096001
C5 H7 1.093810
C5 C6 1.523277
C6 H9 1.097809
C6 H10 1.091722

Total SCF energy

Value Units
Total Energy -683.29582686250990 Eh
Nuclear Repulsion 331.41997113235527 Eh
Electronic Energy -1014.71579804842031 Eh
One Electron Energy -1609.12416621500279 Eh
Two Electron Energy 594.40836816658248 Eh
Potential Energy -1364.70226516268735 Eh
Kinetic Energy 681.40643830017746 Eh
Virial Ratio 2.00277277767883

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 7.543484285 -6.756266047 0.787218238
y -3.180191634 1.977571178 -1.202620455
z -0.316609436 0.698081133 0.381471697
μ [Debye] 3.779961441

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -683.29582686 Eh
Dispersion correction -0.00365148 Eh
Final Single Point Energy -683.30177019 Eh
Nuclear Repulsion 331.41997113 Eh
Zero point vibrational energy 0.09211938 Eh
Total enthalpy -683.20174103 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00711159 Eh
Rotational entropy 0.01285162 Eh
Translational entropy 0.01898201 Eh
Final entropy 0.03894521 Eh
Final Gibbs free energy -683.24068625 Eh

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