GENERAL INFO

Title: /GGG GGG-H_tc_016_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304376
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H12N3O4
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 1.448450
N1 C8 1.336040
N1 H2 1.008921
C3 C4 1.525131
C3 H6 1.091153
C3 H5 1.088652
C4 O20 1.348230
C4 O7 1.194799
C8 C9 1.538421
C8 O10 1.234889
C9 N11 1.446111
C9 H12 1.089786
C9 H13 1.088631
N11 C15 1.357649
N11 H14 1.006680
C15 C16 1.529689
C15 O17 1.211323
C16 N22 1.504351
C16 H19 1.088062
C16 H18 1.087521
O20 H21 0.967543
N22 H25 1.049108
N22 H24 1.022118
N22 H23 1.017972

Total SCF energy

Value Units
Total Energy -701.29378424 Eh
Nuclear Repulsion 852.37077846 Eh
Electronic Energy -1553.66456269 Eh
One Electron Energy -2633.24365059 Eh
Two Electron Energy 1079.57908789 Eh
Potential Energy -1399.25153520 Eh
Kinetic Energy 697.95775096 Eh
Virial Ratio 2.00477971
Dispersion correction -0.044030341 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.59009 -3.98002 2.61007
y -5.93524 2.72473 -3.21051
z -1.11389 1.25574 0.14185
μ [Debye] 10.52315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29378424 Eh
Nuclear Repulsion 852.37077846 Eh
Zero point vibrational energy 0.20955531 Eh
Dispersion correction -0.044030341 Eh

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