GENERAL INFO

Title: 43_FREQ_TPSS_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486267
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( TPSS )

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 1.777270
S1 N4 1.591468
S1 O5 1.455141
S1 N9 1.642340
S2 O10 1.501370
S2 C3 1.932804
S2 N4 1.650910
C3 N14 1.320011
C3 N9 1.313648
C6 N14 1.475287
C6 C11 1.529093
C6 H7 1.095447
C6 H8 1.091491
C11 H13 1.092303
C11 H12 1.099912
C11 O15 1.434421
N14 C19 1.480508
O15 C16 1.435533
C16 C19 1.527584
C16 H17 1.092399
C16 H18 1.099728
C19 H20 1.090119
C19 H21 1.095811
C22 C30 1.398102
C22 C23 1.396681
C23 C25 1.394138
C23 H24 1.084731
C25 C27 1.402197
C25 H26 1.087127
C27 C32 1.507703
C27 C28 1.405324
C28 H29 1.087219
C28 C30 1.391056
C30 H31 1.087453
C32 H33 1.094594
C32 H34 1.093371
C32 H35 1.097578

Solvation input

CPCM Dielectric -0.03105140379883Eh

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 -1653.09837304595158 Eh
Nuclear Repulsion 1933.20476757614870 Eh
Electronic Energy -3586.27208921830152 Eh
One Electron Energy -6109.91552407308245 Eh
Two Electron Energy 2523.64343485478093 Eh
Potential Energy -3300.72647785133449 Eh
Kinetic Energy 1647.62810480538269 Eh
Virial Ratio 2.00332008675053

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.699070721 -9.311657750 2.387412971
y 6.131326803 -5.313614665 0.817712138
z -7.218568815 6.861132709 -0.357436106
μ [Debye] 6.478421536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1653.09837305 Eh
Final Single Point Energy -1653.09837305 Eh
CPCM Dielectric -0.0310514 Eh
Nuclear Repulsion 1933.20476758 Eh
Zero point vibrational energy 0.26494283 Eh
Total enthalpy -1652.81331626 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02896368 Eh
Rotational entropy 0.01636479 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06581749 Eh
Final Gibbs free energy -1652.87913375 Eh

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