GENERAL INFO

Title: 43_FREQ_M062X_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486335
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( M062X )

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 O5 1.436836
S1 C22 1.760304
S1 N4 1.570186
S1 N9 1.620200
S2 N4 1.626790
S2 O10 1.483149
S2 C3 1.893005
C3 N14 1.307215
C3 N9 1.303557
C6 N14 1.466299
C6 C11 1.520585
C6 H7 1.092195
C6 H8 1.086792
C11 H13 1.088411
C11 H12 1.096359
C11 O15 1.413922
N14 C19 1.468915
O15 C16 1.415067
C16 C19 1.519242
C16 H17 1.088443
C16 H18 1.096196
C19 H20 1.085880
C19 H21 1.092530
C22 C30 1.390202
C22 C23 1.386360
C23 C25 1.388027
C23 H24 1.081405
C25 H26 1.083075
C25 C27 1.392936
C27 C32 1.501179
C27 C28 1.398059
C28 C30 1.382867
C28 H29 1.083397
C30 H31 1.084601
C32 H33 1.090080
C32 H34 1.088584
C32 H35 1.092221

Solvation input

CPCM Dielectric -0.03323153383761Eh

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 -1652.52844757564003 Eh
Nuclear Repulsion 1953.63922003396942 Eh
Electronic Energy -3606.13445228337605 Eh
One Electron Energy -6149.09633006348031 Eh
Two Electron Energy 2542.96187778010426 Eh
Potential Energy -3299.99661853469888 Eh
Kinetic Energy 1647.46817095905885 Eh
Virial Ratio 2.00307154742397

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 12.019515654 -9.656754472 2.362761182
y 5.620477255 -4.924769390 0.695707865
z -7.550857524 7.179942786 -0.370914739
μ [Debye] 6.331183392

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.52844758 Eh
Final Single Point Energy -1652.52844758 Eh
CPCM Dielectric -0.03323153 Eh
Nuclear Repulsion 1953.63922003 Eh
Zero point vibrational energy 0.27397526 Eh
Total enthalpy -1652.23529745 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02722633 Eh
Rotational entropy 0.01633771 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06405307 Eh
Final Gibbs free energy -1652.29935051 Eh

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