GENERAL INFO

Title: /opt/ion_cys ion-cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101893
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C3H6NO2S
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 -1

Bond distances

Atom1 Atom2 Distance
C1 H4 1.094257
C1 C2 1.521500
C1 N8 1.490368
C1 C3 1.525203
C2 O11 1.213109
C2 O12 1.351954
C3 H5 1.100904
C3 H6 1.094739
C3 S7 1.835301
N8 H9 1.015533
N8 H10 1.015366
O12 H13 0.968326

Total SCF energy

Value Units
Total Energy -721.35439284 Eh
Nuclear Repulsion 390.23320432 Eh
Electronic Energy -1111.58759716 Eh
One Electron Energy -1777.84185035 Eh
Two Electron Energy 666.25425318 Eh
Potential Energy -1441.93538354 Eh
Kinetic Energy 720.58099070 Eh
Virial Ratio 2.00107330

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment

NUC ELEC TOTAL
x -4.89591 4.82643 -0.06948
y -3.38911 0.85641 -2.53270
z -2.65444 1.15447 -1.49997
μ [Debye] 7.48399

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -721.35439284 Eh
Dispersion correction -0.02063184 Eh
Final Single Point Energy -721.50516006 Eh
Nuclear Repulsion 390.23320432 Eh
Zero point vibrational energy 0.097607 Eh
Total enthalpy -721.39860852 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00954711 Eh
Rotational entropy 0.01247149 Eh
Translational entropy 0.01913118 Eh
Final entropy 0.04114979 Eh
Final Gibbs free energy -721.43975831 Eh

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