GENERAL INFO

Title: 31_FREQ_B3LYP_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486268
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H17N3OS2
Calculation type: Single point Minimum
Method: DFT ( B3LYP )

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 O3 1.453885
S1 C6 1.773165
S1 N4 1.565700
S1 N7 1.634358
S2 C5 1.780492
S2 N4 1.698640
C5 N10 1.330035
C5 N7 1.314934
C6 C17 1.394792
C6 C8 1.390450
C8 C12 1.390570
C8 H9 1.080683
N10 H11 1.009487
N10 C23 1.492578
C12 H13 1.083391
C12 C14 1.395802
C14 C15 1.401167
C14 C19 1.503910
C15 C17 1.385119
C15 H16 1.083681
C17 H18 1.081847
C19 H22 1.093441
C19 H21 1.092323
C19 H20 1.089705
C23 C24 1.534125
C23 C32 1.531938
C23 C28 1.534278
C24 H26 1.091377
C24 H27 1.089009
C24 H25 1.091648
C28 H31 1.091634
C28 H30 1.091460
C28 H29 1.089012
C32 H34 1.089867
C32 H33 1.092394
C32 H35 1.092356

Solvation input

CPCM Dielectric -0.02837413330045Eh

Parameters:
Epsilon 47.3810
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1503.11178545072835 Eh
Nuclear Repulsion 1643.43263655978217 Eh
Electronic Energy -3146.51605395290289 Eh
One Electron Energy -5326.69220571477399 Eh
Two Electron Energy 2180.17615176187110 Eh
Potential Energy -3001.69295291411117 Eh
Kinetic Energy 1498.58116746338283 Eh
Virial Ratio 2.00302327166904

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 17.730046611 -15.687437749 2.042608862
y 9.759080573 -7.362579927 2.396500646
z 13.671137721 -12.881204125 0.789933596
μ [Debye] 8.251829431

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1503.11178545 Eh
Final Single Point Energy -1503.11178545 Eh
CPCM Dielectric -0.02837413 Eh
Nuclear Repulsion 1643.43263656 Eh
Zero point vibrational energy 0.27876194 Eh
Total enthalpy -1502.8130139 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0288472 Eh
Rotational entropy 0.01615105 Eh
Translational entropy 0.0203466 Eh
Final entropy 0.06534485 Eh
Final Gibbs free energy -1502.87835876 Eh

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