GENERAL INFO

Title: L3- opt freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486496
Program: Orca 6.1.1 - RELEASE
Author: Zlatar, Matija
Formula: C7H8N5S
Calculation type: Geometry optimization Minimum
Method: DFT ( WB97X-D4REV )

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 C21 1.727667
N2 C9 1.333636
N2 C15 1.332856
N3 N4 1.377002
N3 C16 1.282448
N4 C21 1.326833
N5 H7 1.005430
N5 H6 1.008729
N5 C21 1.365565
N8 C13 1.323882
N8 C11 1.337553
C9 C11 1.382570
C9 H10 1.085903
C11 H12 1.085252
C13 C15 1.404279
C13 H14 1.083605
C15 C16 1.486307
C16 C17 1.501280
C17 H20 1.086918
C17 H18 1.093437
C17 H19 1.093496

Solvation input

CPCM Dielectric -0.10180162375440Eh

Parameters:
Epsilon 46.8260
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
H 1.2000
C 1.8500

Total SCF energy

Value Units
Total Energy -943.98841351516774 Eh
Nuclear Repulsion 805.14003660157312 Eh
Electronic Energy -1749.02887854877008 Eh
One Electron Energy -2902.94076831129087 Eh
Two Electron Energy 1153.91188976252079 Eh
Potential Energy -1885.23056880642207 Eh
Kinetic Energy 941.24215529125422 Eh
Virial Ratio 2.00291769573693

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x 1.147487615 -0.422316538 0.725171077
y -0.411069791 2.673323773 2.262253982
z -7.283929066 1.190022980 -6.093906086
μ [Debye] 16.624866355

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -943.98841352 Eh
Dispersion correction -0.04178712 Eh
Final Single Point Energy -944.03432386 Eh
CPCM Dielectric -0.10180162 Eh
Nuclear Repulsion 805.1400366 Eh
Zero point vibrational energy 0.15588282 Eh
Total enthalpy -943.86524065 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01692092 Eh
Rotational entropy 0.01518596 Eh
Translational entropy 0.01981151 Eh
Final entropy 0.05191839 Eh
Final Gibbs free energy -943.91715905 Eh

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