GENERAL INFO

Title: 22_FREQ_M06L_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486336
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C14H12N2OS2
Calculation type: Single point Minimum
Method: DFT ( M06L )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 N7 1.631574
S1 O3 1.443553
S1 N5 1.570606
S1 C6 1.755045
S2 C4 1.726593
S2 N5 1.659689
C4 C21 1.455512
C4 N7 1.312256
C6 C15 1.391564
C6 C8 1.387268
C8 H9 1.081292
C8 C10 1.384712
C10 H11 1.083164
C10 C12 1.393554
C12 C13 1.397945
C12 C17 1.491914
C13 C15 1.380127
C13 H14 1.083288
C15 H16 1.083108
C17 H18 1.087446
C17 H20 1.091488
C17 H19 1.089360
C21 C22 1.397511
C21 C30 1.397256
C22 H23 1.084453
C22 C24 1.382001
C24 H25 1.081917
C24 C26 1.389437
C26 C28 1.388612
C26 H27 1.082372
C28 C30 1.383309
C28 H29 1.082184
C30 H31 1.081808

Solvation input

CPCM Dielectric -0.01802397548625Eh

Parameters:
Epsilon 47.3810
Refrac 1.4170
Epsilon function type CPCM

Radii (Å):
S 2.1600
O 1.8240
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -1521.97259395053879 Eh
Nuclear Repulsion 1629.09295956284996 Eh
Electronic Energy -3151.04752953790239 Eh
One Electron Energy -5322.24515933276962 Eh
Two Electron Energy 2171.19762979486723 Eh
Potential Energy -3039.67695742358865 Eh
Kinetic Energy 1517.70436347305008 Eh
Virial Ratio 2.00281229373797

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -11.808568631 9.633562608 -2.175006024
y -11.791154546 11.115650672 -0.675503873
z -0.035165378 1.069177696 1.034012319
μ [Debye] 6.357614628

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1521.97259395 Eh
Final Single Point Energy -1521.97259395 Eh
CPCM Dielectric -0.01802398 Eh
Nuclear Repulsion 1629.09295956 Eh
Zero point vibrational energy 0.23265535 Eh
Total enthalpy -1521.72244195 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02407442 Eh
Rotational entropy 0.0162449 Eh
Translational entropy 0.02037124 Eh
Final entropy 0.06069056 Eh
Final Gibbs free energy -1521.78313252 Eh

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