GENERAL INFO

Title: /GGG GGG-H_tc_019_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304373
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 1.448001
N1 C8 1.389184
N1 H2 1.010118
C3 C4 1.523668
C3 H6 1.091908
C3 H5 1.090608
C4 O20 1.323970
C4 O7 1.211493
C8 C9 1.531560
C8 O10 1.203560
C9 N11 1.456980
C9 H12 1.090773
C9 H13 1.088509
N11 C15 1.343485
N11 H14 1.007314
C15 C16 1.532280
C15 O17 1.218379
C16 N22 1.489855
C16 H18 1.090030
C16 H19 1.088304
O20 H21 0.971511
N22 H23 1.035255
N22 H25 1.029327
N22 H24 1.017290

Total SCF energy

Value Units
Total Energy -701.29313917 Eh
Nuclear Repulsion 899.96421992 Eh
Electronic Energy -1601.25735909 Eh
One Electron Energy -2727.16824579 Eh
Two Electron Energy 1125.91088670 Eh
Potential Energy -1399.25250820 Eh
Kinetic Energy 697.95936904 Eh
Virial Ratio 2.00477645
Dispersion correction -0.047271794 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.68728 -3.10165 2.58563
y -3.00331 0.99404 -2.00927
z -2.30217 1.70471 -0.59746
μ [Debye] 8.46063

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29313917 Eh
Nuclear Repulsion 899.96421992 Eh
Zero point vibrational energy 0.20975456 Eh
Dispersion correction -0.047271794 Eh

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