GENERAL INFO

Title: /GGG GGG-H_tc_022_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304370
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 1.448984
N1 C8 1.335749
N1 H2 1.008551
C3 C4 1.525337
C3 H5 1.090178
C3 H6 1.089775
C4 O20 1.343283
C4 O7 1.196065
C8 C9 1.538718
C8 O10 1.234767
C9 N11 1.445888
C9 H12 1.089675
C9 H13 1.089622
N11 C15 1.358319
N11 H14 1.006665
C15 C16 1.529791
C15 O17 1.210969
C16 N22 1.504453
C16 H18 1.088090
C16 H19 1.087479
O20 H21 0.967459
N22 H24 1.049585
N22 H25 1.022042
N22 H23 1.017996

Total SCF energy

Value Units
Total Energy -701.29320866 Eh
Nuclear Repulsion 860.20152216 Eh
Electronic Energy -1561.49473082 Eh
One Electron Energy -2648.96478959 Eh
Two Electron Energy 1087.47005877 Eh
Potential Energy -1399.25097782 Eh
Kinetic Energy 697.95776917 Eh
Virial Ratio 2.00477886
Dispersion correction -0.044365994 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.36269 -0.64828 1.71440
y -8.85950 5.03219 -3.82731
z -0.26493 -0.32074 -0.58566
μ [Debye] 10.76309

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29320866 Eh
Nuclear Repulsion 860.20152216 Eh
Zero point vibrational energy 0.20942395 Eh
Dispersion correction -0.044365994 Eh

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