GENERAL INFO

Title: /GSH GSH-H_tt_360_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/302135
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C10H18N3O6S
Calculation type: Geometry optimization Minimum
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 1.439773
N1 C7 1.350239
N1 H2 1.004688
C3 C5 1.519741
C3 H18 1.091541
C3 H4 1.090242
C5 O16 1.330403
C5 O6 1.208231
C7 C8 1.537089
C7 O9 1.219510
C8 C12 1.530716
C8 N10 1.449586
C8 H11 1.091395
N10 C21 1.338667
N10 H13 1.010453
C12 S19 1.821606
C12 H14 1.089447
C12 H15 1.088601
O16 H17 0.966607
S19 H20 1.337035
C21 C23 1.511772
C21 O22 1.236981
C23 C26 1.547543
C23 H25 1.090600
C23 H24 1.090236
C26 C29 1.534039
C26 H27 1.092849
C26 H28 1.089776
C29 C34 1.518340
C29 N31 1.491885
C29 H30 1.092381
N31 H33 1.048465
N31 H38 1.024239
N31 H32 1.017574
C34 O36 1.329763
C34 O35 1.202829
O36 H37 0.967739

Total SCF energy

Value Units
Total Energy -1406.25534522 Eh
Nuclear Repulsion 1967.55028956 Eh
Electronic Energy -3373.80563478 Eh
One Electron Energy -5819.27865029 Eh
Two Electron Energy 2445.47301552 Eh
Potential Energy -2806.94472088 Eh
Kinetic Energy 1400.68937566 Eh
Virial Ratio 2.00397374
Dispersion correction -0.082150516 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.23295 0.69867 0.93162
y -1.83604 1.94062 0.10458
z -7.35252 6.54670 -0.80582
μ [Debye] 3.14218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1406.25534522 Eh
Nuclear Repulsion 1967.55028956 Eh
Zero point vibrational energy 0.31123545 Eh
Dispersion correction -0.082150516 Eh

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