GENERAL INFO

Title: /GGG GGG-H_cc_024_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304432
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C6H12N3O4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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 1.449544
N1 C8 1.385740
N1 H2 1.009777
C3 C4 1.520069
C3 H5 1.092558
C3 H6 1.089170
C4 O20 1.329186
C4 O7 1.208621
C8 C9 1.537725
C8 O10 1.204750
C9 N11 1.452992
C9 H12 1.089590
C9 H13 1.089579
N11 C15 1.344726
N11 H14 1.011052
C15 C16 1.536097
C15 O17 1.218814
C16 N22 1.489550
C16 H19 1.090325
C16 H18 1.084996
O20 H21 0.969996
N22 H25 1.034608
N22 H24 1.031658
N22 H23 1.016978

Total SCF energy

Value Units
Total Energy -701.28264263 Eh
Nuclear Repulsion 895.92034814 Eh
Electronic Energy -1597.20299077 Eh
One Electron Energy -2718.74428605 Eh
Two Electron Energy 1121.54129528 Eh
Potential Energy -1399.22477125 Eh
Kinetic Energy 697.94212862 Eh
Virial Ratio 2.00478623
Dispersion correction -0.047018522 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.97819 -2.57209 2.40609
y -1.54970 0.82344 -0.72626
z 1.57354 -1.32414 0.24940
μ [Debye] 6.41971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.28264263 Eh
Final Single Point Energy -701.33373843
Nuclear Repulsion 895.92034814 Eh
Zero point vibrational energy 0.20985115 Eh
Dispersion correction -0.047018522 Eh
Total enthalpy -701.10844561 Eh
Final Gibbs free energy -701.15825179 Eh

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