GENERAL INFO

Title: 31_FREQ_M062X_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486334
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H17N3OS2
Calculation type: Single point Minimum
Method: DFT ( M062X )

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 1.445399
S1 C6 1.760868
S1 N4 1.554852
S1 N7 1.622812
S2 C5 1.766530
S2 N4 1.685563
C5 N10 1.324325
C5 N7 1.311935
C6 C17 1.391597
C6 C8 1.385170
C8 C12 1.389459
C8 H9 1.081205
N10 H11 1.010456
N10 C23 1.483227
C12 H13 1.083091
C12 C14 1.391832
C14 C15 1.399080
C14 C19 1.501393
C15 C17 1.381786
C15 H16 1.083499
C17 H18 1.083296
C19 H22 1.091664
C19 H21 1.090905
C19 H20 1.088451
C23 C24 1.527356
C23 C32 1.525033
C23 C28 1.527607
C24 H26 1.090724
C24 H27 1.088463
C24 H25 1.090927
C28 H31 1.090932
C28 H30 1.090785
C28 H29 1.088588
C32 H34 1.089265
C32 H33 1.091678
C32 H35 1.091628

Solvation input

CPCM Dielectric -0.02950157282295Eh

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 -1503.30344198792591 Eh
Nuclear Repulsion 1655.50764762145241 Eh
Electronic Energy -3158.78160526125885 Eh
One Electron Energy -5350.00983887900293 Eh
Two Electron Energy 2191.22823361774408 Eh
Potential Energy -3002.14008928180738 Eh
Kinetic Energy 1498.83664729388147 Eh
Virial Ratio 2.00298017445871

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 17.541751680 -15.466196298 2.075555382
y 10.180632255 -7.703575778 2.477056477
z 13.683046442 -12.946264997 0.736781445
μ [Debye] 8.425048510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1503.30344199 Eh
Final Single Point Energy -1503.30344199 Eh
CPCM Dielectric -0.02950157 Eh
Nuclear Repulsion 1655.50764762 Eh
Zero point vibrational energy 0.28248268 Eh
Total enthalpy -1503.00129104 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02812784 Eh
Rotational entropy 0.01612717 Eh
Translational entropy 0.0203466 Eh
Final entropy 0.06460161 Eh
Final Gibbs free energy -1503.06589264 Eh

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