GENERAL INFO

Title: 33_FREQ_revPBE_DEF2-TZVP_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486253
Program: Orca 6.1.0 - RELEASE
Author: Ahmed, Yusef
Formula: C12H15N3O2S2
Calculation type: Single point Minimum
Method: DFT ( revPBE )

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 C21 1.789471
S1 O5 1.471813
S1 N4 1.591351
S1 N9 1.648367
S2 N4 1.708080
S2 C3 1.783243
C3 N13 1.347442
C3 N9 1.333017
C6 H8 1.103983
C6 C10 1.533801
C6 N13 1.470470
C6 H7 1.100254
C10 O14 1.436476
C10 H11 1.098784
C10 H12 1.106628
N13 C18 1.476111
O14 C15 1.439120
C15 H17 1.098888
C15 H16 1.106606
C15 C18 1.530720
C18 H19 1.104541
C18 H20 1.095821
C21 C22 1.401577
C21 C29 1.405169
C22 C24 1.400592
C22 H23 1.089839
C24 H25 1.092625
C24 C26 1.407494
C26 C31 1.511246
C26 C27 1.411855
C27 C29 1.396178
C27 H28 1.092822
C29 H30 1.090761
C31 H34 1.098268
C31 H33 1.100272
C31 H32 1.102663

Solvation input

CPCM Dielectric -0.02740723186578Eh

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 -1577.29427076453339 Eh
Nuclear Repulsion 1737.26528717707015 Eh
Electronic Energy -3314.53215070973783 Eh
One Electron Energy -5616.06247427168910 Eh
Two Electron Energy 2301.53032356195126 Eh
Potential Energy -3149.54938430064021 Eh
Kinetic Energy 1572.25511353610682 Eh
Virial Ratio 2.00320505062127

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 8.500956427 -7.422645069 1.078311357
y -11.513931520 9.050058355 -2.463873165
z -8.682977751 7.969168003 -0.713809748
μ [Debye] 7.072847286

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1577.29427076 Eh
Final Single Point Energy -1577.29427076 Eh
CPCM Dielectric -0.02740723 Eh
Nuclear Repulsion 1737.26528718 Eh
Zero point vibrational energy 0.25701053 Eh
Total enthalpy -1577.01793023 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02776116 Eh
Rotational entropy 0.01633394 Eh
Translational entropy 0.0204148 Eh
Final entropy 0.0645099 Eh
Final Gibbs free energy -1577.08244014 Eh

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