GENERAL INFO

Title: /opt/cys const_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101880
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C3H7NO2S
Calculation type: Geometry optimization Restricted
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 N6 1.517764
C1 C3 1.594571
C1 H2 1.089080
C1 C9 1.516755
C3 O5 1.225520
C3 O4 1.258468
N6 H14 1.000000
N6 H8 1.000000
N6 H7 1.000000
C9 H11 1.091159
C9 H10 1.086855
C9 S12 1.854748
S12 H13 1.350225

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -721.88036046 Eh
Nuclear Repulsion 372.02045828 Eh
Electronic Energy -1093.90081874 Eh
One Electron Energy -1729.03827589 Eh
Two Electron Energy 635.13745714 Eh
Potential Energy -1441.88570866 Eh
Kinetic Energy 720.00534820 Eh
Virial Ratio 2.00260416

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.21331 -1.04722 0.16608
y -3.23015 0.77906 -2.45109
z -2.96030 0.63035 -2.32995
μ [Debye] 8.60620

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -721.88036046 Eh
Dispersion correction -0.02293195 Eh
Final Single Point Energy -722.04528719 Eh
Nuclear Repulsion 372.02045828 Eh
Zero point vibrational energy 0.10934551 Eh
Total enthalpy -721.92724601 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00889127 Eh
Rotational entropy 0.01250664 Eh
Translational entropy 0.01914301 Eh
Final entropy 0.04054092 Eh
Final Gibbs free energy -721.96778693 Eh

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