GENERAL INFO

Title: /opt/cys cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101879
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C3H7NO2S
Calculation type: Geometry optimization Minimum
Method: DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H4 1.098622
C1 C2 1.526034
C1 C3 1.525559
C1 N8 1.471424
C2 O11 1.205693
C2 O12 1.345841
C3 H5 1.092127
C3 H6 1.088416
C3 S7 1.833584
S7 H14 1.352136
N8 H10 1.015440
N8 H9 1.015590
O12 H13 0.969901

Total SCF energy

Value Units
Total Energy -721.89851931 Eh
Nuclear Repulsion 403.43010328 Eh
Electronic Energy -1125.32862259 Eh
One Electron Energy -1792.34271458 Eh
Two Electron Energy 667.01409199 Eh
Potential Energy -1442.87927796 Eh
Kinetic Energy 720.98075864 Eh
Virial Ratio 2.00127293

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.60606 4.83338 -0.77268
y -1.68304 1.57342 -0.10962
z -0.21272 0.28803 0.07531
μ [Debye] 1.99288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -721.89851931 Eh
Dispersion correction -0.02204291 Eh
Final Single Point Energy -722.06297207 Eh
Nuclear Repulsion 403.43010328 Eh
Zero point vibrational energy 0.10767544 Eh
Total enthalpy -721.94682682 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00791901 Eh
Rotational entropy 0.01248421 Eh
Translational entropy 0.01914301 Eh
Final entropy 0.03954623 Eh
Final Gibbs free energy -721.98637305 Eh

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