GENERAL INFO

Title: 33_FREQ_M06L_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486243
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O2S2
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 1.446077
S1 C21 1.761218
S1 N4 1.564110
S1 N9 1.617405
S2 N4 1.675889
S2 C3 1.755873
C3 N13 1.334307
C3 N9 1.318594
C6 H8 1.094621
C6 C10 1.512583
C6 N13 1.456489
C6 H7 1.090752
C10 O14 1.416151
C10 H11 1.088469
C10 H12 1.097634
N13 C18 1.461376
O14 C15 1.418752
C15 H17 1.088568
C15 H16 1.097564
C15 C18 1.509799
C18 H19 1.094891
C18 H20 1.086407
C21 C22 1.386543
C21 C29 1.391243
C22 C24 1.385824
C22 H23 1.081337
C24 H25 1.083331
C24 C26 1.392748
C26 C31 1.492417
C26 C27 1.398104
C27 C29 1.380331
C27 H28 1.083462
C29 H30 1.083402
C31 H34 1.087565
C31 H33 1.089430
C31 H32 1.091510

Solvation input

CPCM Dielectric -0.02562014284321Eh

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 -1577.54583695951715 Eh
Nuclear Repulsion 1762.43799251320888 Eh
Electronic Energy -3339.95820932988272 Eh
One Electron Energy -5666.13132613505331 Eh
Two Electron Energy 2326.17311680517059 Eh
Potential Energy -3150.61704344827740 Eh
Kinetic Energy 1573.07120648876025 Eh
Virial Ratio 2.00284451870475

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.296114174 -7.273711078 1.022403096
y -11.911844456 9.386377059 -2.525467397
z -8.606083836 7.934600465 -0.671483371
μ [Debye] 7.132533196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1577.54583696 Eh
Final Single Point Energy -1577.54583696 Eh
CPCM Dielectric -0.02562014 Eh
Nuclear Repulsion 1762.43799251 Eh
Zero point vibrational energy 0.26701673 Eh
Total enthalpy -1577.26024723 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02612529 Eh
Rotational entropy 0.01629409 Eh
Translational entropy 0.0204148 Eh
Final entropy 0.06283418 Eh
Final Gibbs free energy -1577.32308141 Eh

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