GENERAL INFO

Title: /GGG GGG-H_tc_017_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304375
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 1.446062
N1 C8 1.372970
N1 H2 1.009309
C3 C4 1.523235
C3 H5 1.091325
C3 H6 1.084599
C4 O20 1.323965
C4 O7 1.216022
C8 C9 1.534604
C8 O10 1.206169
C9 N11 1.458232
C9 H13 1.091229
C9 H12 1.088899
N11 C15 1.336259
N11 H14 1.005611
C15 C16 1.532724
C15 O17 1.219180
C16 N22 1.489819
C16 H18 1.089943
C16 H19 1.086737
O20 H21 0.967585
N22 H23 1.035458
N22 H24 1.028640
N22 H25 1.016777

Total SCF energy

Value Units
Total Energy -701.29046347 Eh
Nuclear Repulsion 888.50204912 Eh
Electronic Energy -1589.79251259 Eh
One Electron Energy -2705.27078740 Eh
Two Electron Energy 1115.47827481 Eh
Potential Energy -1399.24453623 Eh
Kinetic Energy 697.95407276 Eh
Virial Ratio 2.00478024
Dispersion correction -0.044984776 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.49229 0.31261 1.80490
y -8.04440 4.00978 -4.03462
z -1.96001 2.04882 0.08881
μ [Debye] 11.23685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.29046347 Eh
Nuclear Repulsion 888.50204912 Eh
Zero point vibrational energy 0.20941882 Eh
Dispersion correction -0.044984776 Eh

Report data Creative Commons License
This HTML file Creative Commons License