GENERAL INFO

Title: 43_FREQ_B97-D4_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486275
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O3S2
Calculation type: Single point Minimum
Method: DFT ( B97-D4 )

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 1.761220
S1 N4 1.584911
S1 O5 1.449545
S1 N9 1.636799
S2 O10 1.498271
S2 C3 1.918145
S2 N4 1.645101
C3 N14 1.314569
C3 N9 1.307507
C6 N14 1.467520
C6 C11 1.526550
C6 H7 1.096079
C6 H8 1.090693
C11 H13 1.093527
C11 H12 1.101664
C11 O15 1.428336
N14 C19 1.472518
O15 C16 1.429653
C16 C19 1.524731
C16 H17 1.093594
C16 H18 1.101422
C19 H20 1.089948
C19 H21 1.096540
C22 C30 1.394368
C22 C23 1.392997
C23 C25 1.392043
C23 H24 1.084478
C25 C27 1.399903
C25 H26 1.087267
C27 C32 1.502821
C27 C28 1.403125
C28 C30 1.388737
C28 H29 1.087502
C30 H31 1.086460
C32 H33 1.095126
C32 H34 1.093805
C32 H35 1.098209

Solvation input

CPCM Dielectric -0.03054422239229Eh

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 -1652.29379840894899 Eh
Nuclear Repulsion 1945.45340332189835 Eh
Electronic Energy -3597.71665750845523 Eh
One Electron Energy -6135.25253459995201 Eh
Two Electron Energy 2537.53587709149679 Eh
Potential Energy -3300.51636351314937 Eh
Kinetic Energy 1648.22256510420016 Eh
Virial Ratio 2.00247007497103

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 11.912058088 -9.507840595 2.404217493
y 5.947973526 -5.174450177 0.773523350
z -7.418930151 7.021128966 -0.397801185
μ [Debye] 6.498680074

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1652.29379841 Eh
Dispersion correction -0.18909649 Eh
Final Single Point Energy -1652.4828949 Eh
CPCM Dielectric -0.03054422 Eh
Nuclear Repulsion 1945.45340332 Eh
Zero point vibrational energy 0.26473017 Eh
Total enthalpy -1652.19828313 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02858659 Eh
Rotational entropy 0.01634417 Eh
Translational entropy 0.02048902 Eh
Final entropy 0.06541977 Eh
Final Gibbs free energy -1652.26370291 Eh

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