GENERAL INFO

Title: 43_FREQ_M06_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486269
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( M06 )

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 1.432245
S1 C22 1.758720
S1 N4 1.567889
S1 N9 1.622844
S2 N4 1.627583
S2 O10 1.478197
S2 C3 1.912202
C3 N14 1.309632
C3 N9 1.297641
C6 N14 1.461556
C6 C11 1.511691
C6 H7 1.094902
C6 H8 1.089187
C11 H13 1.090630
C11 H12 1.099957
C11 O15 1.407858
N14 C19 1.465624
O15 C16 1.409137
C16 C19 1.510098
C16 H17 1.090693
C16 H18 1.099780
C19 H20 1.088072
C19 H21 1.094966
C22 C30 1.388214
C22 C23 1.384200
C23 C25 1.383920
C23 H24 1.082693
C25 H26 1.084771
C25 C27 1.389478
C27 C32 1.491801
C27 C28 1.394962
C28 C30 1.378451
C28 H29 1.085152
C30 H31 1.087029
C32 H33 1.091785
C32 H34 1.090044
C32 H35 1.093434

Solvation input

CPCM Dielectric -0.02965758822801Eh

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 -1652.31332333400792 Eh
Nuclear Repulsion 1956.04921114097215 Eh
Electronic Energy -3608.33288217004929 Eh
One Electron Energy -6155.15517143226771 Eh
Two Electron Energy 2546.82228926221842 Eh
Potential Energy -3299.25809172714617 Eh
Kinetic Energy 1646.94476839313802 Eh
Virial Ratio 2.00325970551284

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 12.197499228 -9.954783519 2.242715709
y 5.571254173 -4.919271265 0.651982908
z -7.556183966 7.187974685 -0.368209281
μ [Debye] 6.009852012

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.31332333 Eh
Final Single Point Energy -1652.31332333 Eh
CPCM Dielectric -0.02965759 Eh
Nuclear Repulsion 1956.04921114 Eh
Zero point vibrational energy 0.27011598 Eh
Total enthalpy -1652.02384276 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02739345 Eh
Rotational entropy 0.01633526 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06421773 Eh
Final Gibbs free energy -1652.08806049 Eh

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