GENERAL INFO

Title: 43_FREQ_M06L_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486322
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
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 O5 1.437366
S1 C22 1.760736
S1 N4 1.571615
S1 N9 1.624276
S2 N4 1.629176
S2 O10 1.484194
S2 C3 1.909249
C3 N14 1.313279
C3 N9 1.303370
C6 N14 1.462891
C6 C11 1.513760
C6 H7 1.092594
C6 H8 1.087002
C11 H13 1.088403
C11 H12 1.097485
C11 O15 1.415792
N14 C19 1.467554
O15 C16 1.416978
C16 C19 1.512184
C16 H17 1.088502
C16 H18 1.097335
C19 H20 1.085937
C19 H21 1.092559
C22 C30 1.390191
C22 C23 1.387042
C23 C25 1.385389
C23 H24 1.081480
C25 H26 1.083254
C25 C27 1.392975
C27 C32 1.492383
C27 C28 1.397838
C28 C30 1.380773
C28 H29 1.083510
C30 H31 1.085595
C32 H33 1.089526
C32 H34 1.087469
C32 H35 1.091431

Solvation input

CPCM Dielectric -0.02831971398302Eh

Parameters:
Epsilon 47.3810
Refrac 1.4170
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1652.78223876150719 Eh
Nuclear Repulsion 1953.27436809400683 Eh
Electronic Energy -3606.02828714153111 Eh
One Electron Energy -6149.82924241342789 Eh
Two Electron Energy 2543.80095527189678 Eh
Potential Energy -3300.81734775937957 Eh
Kinetic Energy 1648.03510899787238 Eh
Virial Ratio 2.00288047853939

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 12.172878170 -9.841775086 2.331103084
y 5.652817250 -4.934384995 0.718432255
z -7.538300345 7.204872628 -0.333427718
μ [Debye] 6.257863592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.78223876 Eh
Final Single Point Energy -1652.78223876 Eh
CPCM Dielectric -0.02831971 Eh
Nuclear Repulsion 1953.27436809 Eh
Zero point vibrational energy 0.27124543 Eh
Total enthalpy -1652.49155144 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02752247 Eh
Rotational entropy 0.01633896 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06435045 Eh
Final Gibbs free energy -1652.55590189 Eh

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