GENERAL INFO

Title: 43_FREQ_B97_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486309
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( B97 )

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 1.778341
S1 N4 1.579565
S1 O5 1.443106
S1 N9 1.630985
S2 O10 1.487214
S2 C3 1.924475
S2 N4 1.638757
C3 N14 1.315852
C3 N9 1.308883
C6 N14 1.470288
C6 C11 1.528914
C6 H7 1.094840
C6 H8 1.089302
C11 H13 1.091618
C11 H12 1.099422
C11 O15 1.420920
N14 C19 1.474523
O15 C16 1.422021
C16 C19 1.527408
C16 H17 1.091691
C16 H18 1.099256
C19 H20 1.088363
C19 H21 1.095232
C22 C30 1.396593
C22 C23 1.394726
C23 C25 1.392746
C23 H24 1.083082
C25 C27 1.400014
C25 H26 1.085470
C27 C32 1.507062
C27 C28 1.403551
C28 H29 1.085627
C28 C30 1.389247
C30 H31 1.085280
C32 H33 1.093160
C32 H34 1.091820
C32 H35 1.095921

Solvation input

CPCM Dielectric -0.03175804113401Eh

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 -1652.50793713057146 Eh
Nuclear Repulsion 1937.52540864939783 Eh
Electronic Energy -3590.00159013905886 Eh
One Electron Energy -6118.01960366391268 Eh
Two Electron Energy 2528.01801352485381 Eh
Potential Energy -3299.81000031898930 Eh
Kinetic Energy 1647.30206318841783 Eh
Virial Ratio 2.00316024247070

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.820835878 -9.463446098 2.357389779
y 6.176818251 -5.351922154 0.824896096
z -7.280461201 6.900525051 -0.379936150
μ [Debye] 6.421293945

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.50793713 Eh
Final Single Point Energy -1652.50793713 Eh
CPCM Dielectric -0.03175804 Eh
Nuclear Repulsion 1937.52540865 Eh
Zero point vibrational energy 0.26892566 Eh
Total enthalpy -1652.2193744 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02807954 Eh
Rotational entropy 0.01636312 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06493168 Eh
Final Gibbs free energy -1652.28430608 Eh

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