GENERAL INFO

Title: 33_FREQ_TPSSh_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486324
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O2S2
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 C21 1.766900
S1 O5 1.455855
S1 N4 1.571219
S1 N9 1.628681
S2 N4 1.694267
S2 C3 1.767026
C3 N13 1.333743
C3 N9 1.322837
C6 H8 1.094975
C6 C10 1.523647
C6 N13 1.463178
C6 H7 1.092699
C10 O14 1.426695
C10 H11 1.089953
C10 H12 1.097601
N13 C18 1.468334
O14 C15 1.429167
C15 H17 1.090069
C15 H16 1.097592
C15 C18 1.521061
C18 H19 1.095546
C18 H20 1.087942
C21 C22 1.391937
C21 C29 1.395559
C22 C24 1.391132
C22 H23 1.082137
C24 H25 1.084608
C24 C26 1.397512
C26 C31 1.504257
C26 C27 1.402024
C27 C29 1.386579
C27 H28 1.084774
C29 H30 1.083138
C31 H34 1.090770
C31 H33 1.092512
C31 H32 1.094776

Solvation input

CPCM Dielectric -0.02849594861900Eh

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 -1577.74190977760259 Eh
Nuclear Repulsion 1753.58135869240778 Eh
Electronic Energy -3331.29477254660105 Eh
One Electron Energy -5648.44196291371827 Eh
Two Electron Energy 2317.14719036711722 Eh
Potential Energy -3150.38777762895825 Eh
Kinetic Energy 1572.64586785135543 Eh
Virial Ratio 2.00324042559767

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.608602404 -7.467328498 1.141273905
y -11.392062895 8.870264236 -2.521798659
z -8.704395370 8.004549359 -0.699846011
μ [Debye] 7.257160040

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1577.74190978 Eh
Final Single Point Energy -1577.74190978 Eh
CPCM Dielectric -0.02849595 Eh
Nuclear Repulsion 1753.58135869 Eh
Zero point vibrational energy 0.26461377 Eh
Total enthalpy -1577.45839866 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02704654 Eh
Rotational entropy 0.01630775 Eh
Translational entropy 0.0204148 Eh
Final entropy 0.06376909 Eh
Final Gibbs free energy -1577.52216776 Eh

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