GENERAL INFO

Title: 43_FREQ_TPSSh_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486299
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
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 C22 1.768284
S1 N4 1.581378
S1 O5 1.446750
S1 N9 1.630875
S2 O10 1.492606
S2 C3 1.912155
S2 N4 1.640072
C3 N14 1.314771
C3 N9 1.309550
C6 N14 1.470064
C6 C11 1.524666
C6 H7 1.093066
C6 H8 1.088905
C11 H13 1.089888
C11 H12 1.097498
C11 O15 1.426184
N14 C19 1.474523
O15 C16 1.427303
C16 C19 1.523238
C16 H17 1.089972
C16 H18 1.097332
C19 H20 1.087543
C19 H21 1.093474
C22 C30 1.394420
C22 C23 1.392743
C23 C25 1.390398
C23 H24 1.082281
C25 C27 1.398129
C25 H26 1.084600
C27 C32 1.504156
C27 C28 1.401433
C28 H29 1.084705
C28 C30 1.387135
C30 H31 1.084886
C32 H33 1.092110
C32 H34 1.090880
C32 H35 1.094981

Solvation input

CPCM Dielectric -0.03145494059841Eh

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 -1652.98570125296169 Eh
Nuclear Repulsion 1941.90647239612667 Eh
Electronic Energy -3594.86071077121369 Eh
One Electron Energy -6126.98377911296939 Eh
Two Electron Energy 2532.12306834175570 Eh
Potential Energy -3300.56633047863761 Eh
Kinetic Energy 1647.58062922567615 Eh
Virial Ratio 2.00328061154119

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.648548265 -9.282266824 2.366281441
y 6.061596852 -5.246766355 0.814830497
z -7.216189315 6.856010899 -0.360178415
μ [Debye] 6.426761746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.98570125 Eh
Final Single Point Energy -1652.98570125 Eh
CPCM Dielectric -0.03145494 Eh
Nuclear Repulsion 1941.9064724 Eh
Zero point vibrational energy 0.26886637 Eh
Total enthalpy -1652.697055 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02836302 Eh
Rotational entropy 0.01635269 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06520472 Eh
Final Gibbs free energy -1652.76225972 Eh

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