GENERAL INFO

Title: /GSH GSH-H_tt_155_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302326
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C10H18N3O6S
Calculation type: Geometry optimization
Method: ( Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C3 1.436183
N1 C7 1.359757
N1 H2 1.008879
C3 C5 1.519433
C3 H4 1.092250
C3 H18 1.090322
C5 O16 1.321527
C5 O6 1.218575
C7 C8 1.539774
C7 O9 1.215575
C8 C12 1.519177
C8 N10 1.459577
C8 H11 1.091188
N10 C21 1.351058
N10 H13 1.005665
C12 S19 1.814551
C12 H14 1.089395
C12 H15 1.088424
O16 H17 0.966382
S19 H20 1.336883
C21 C23 1.521264
C21 O22 1.219601
C23 C26 1.541083
C23 H24 1.094312
C23 H25 1.089273
C26 C29 1.528963
C26 H28 1.091920
C26 H27 1.090653
C29 C34 1.532397
C29 N31 1.501794
C29 H30 1.091534
N31 H33 1.038251
N31 H32 1.028969
N31 H38 1.018957
C34 O36 1.326496
C34 O35 1.199727
O36 H37 0.963459

Total SCF energy

Value Units
Total Energy -1406.22273168 Eh
Nuclear Repulsion 1820.39296344 Eh
Electronic Energy -3226.61569512 Eh
One Electron Energy -5524.46213783 Eh
Two Electron Energy 2297.84644271 Eh
Potential Energy -2806.86023013 Eh
Kinetic Energy 1400.63749845 Eh
Virial Ratio 2.00398764
Dispersion correction -0.078781599 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.26690 1.16625 0.89935
y -1.87107 -0.14181 -2.01287
z 2.56389 0.20871 2.77259
μ [Debye] 9.00376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1406.22273168 Eh
Nuclear Repulsion 1820.39296344 Eh
Zero point vibrational energy 0.31009782 Eh
Dispersion correction -0.078781599 Eh

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