GENERAL INFO

Title: 000129810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -909.296296378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4149 7.6638 2.2856 8.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0896 -109.0513 -104.9436 -5.2978 -2.5679 7.3816

JOB |

Energies

Energy Value Units
SCF Done: -909.296328133 Eh
Zero-point correction 0.270490 Eh
Thermal correction to Energy 0.287463 Eh
Thermal correction to Enthalpy 0.288407 Eh
Thermal correction to Gibbs Free Energy 0.224010 Eh
Sum of electronic and zero-point Energies -909.025838 Eh
Sum of electronic and thermal Energies -909.008865 Eh
Sum of electronic and thermal Enthalpies -909.007921 Eh
Sum of electronic and thermal Free Energies -909.072318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3994 -7.5263 2.7120 8.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3294 -109.7753 -104.6652 -6.2271 3.6798 -6.6434

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