GENERAL INFO

Title: 31_FREQ_TPSSh_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486300
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H17N3OS2
Calculation type: Single point Minimum
Method: DFT ( TPSSh )

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 1.456673
S1 C6 1.765977
S1 N4 1.570533
S1 N7 1.633105
S2 C5 1.773683
S2 N4 1.696734
C5 N10 1.331492
C5 N7 1.319636
C6 C17 1.395802
C6 C8 1.391751
C8 C12 1.391306
C8 H9 1.082119
N10 H11 1.010986
N10 C23 1.492192
C12 H13 1.084592
C12 C14 1.397272
C14 C15 1.402300
C14 C19 1.504251
C15 C17 1.386375
C15 H16 1.084769
C17 H18 1.083029
C19 H22 1.094291
C19 H21 1.093137
C19 H20 1.090597
C23 C24 1.533127
C23 C32 1.530739
C23 C28 1.533344
C24 H26 1.092426
C24 H27 1.090404
C24 H25 1.092530
C28 H31 1.092527
C28 H30 1.092532
C28 H29 1.090310
C32 H34 1.090922
C32 H33 1.093342
C32 H35 1.093319

Solvation input

CPCM Dielectric -0.02756993082235Eh

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 -1503.71384994500204 Eh
Nuclear Repulsion 1645.02328385939359 Eh
Electronic Energy -3148.70956584401165 Eh
One Electron Energy -5330.12134222338682 Eh
Two Electron Energy 2181.41177637937517 Eh
Potential Energy -3002.56424208327689 Eh
Kinetic Energy 1498.85039213827486 Eh
Virial Ratio 2.00324479203010

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 17.550273883 -15.560573959 1.989699925
y 9.468867599 -7.180639600 2.288228000
z 13.543417037 -12.735882682 0.807534355
μ [Debye] 7.976146290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1503.71384995 Eh
Final Single Point Energy -1503.71384995 Eh
CPCM Dielectric -0.02756993 Eh
Nuclear Repulsion 1645.02328386 Eh
Zero point vibrational energy 0.27797789 Eh
Total enthalpy -1503.41563844 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02924771 Eh
Rotational entropy 0.01614577 Eh
Translational entropy 0.0203466 Eh
Final entropy 0.06574007 Eh
Final Gibbs free energy -1503.48137852 Eh

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