GENERAL INFO

Title: 000127667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 O 3
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: -796.258070407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7470 0.0545 -0.3962 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3228 -96.5977 -87.1686 0.8757 4.2973 0.6661

JOB |

Energies

Energy Value Units
SCF Done: -796.258049920 Eh
Zero-point correction 0.258475 Eh
Thermal correction to Energy 0.275755 Eh
Thermal correction to Enthalpy 0.276700 Eh
Thermal correction to Gibbs Free Energy 0.211830 Eh
Sum of electronic and zero-point Energies -795.999575 Eh
Sum of electronic and thermal Energies -795.982294 Eh
Sum of electronic and thermal Enthalpies -795.981350 Eh
Sum of electronic and thermal Free Energies -796.046220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7442 0.0827 -0.4165 3.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9278 -96.6465 -87.0586 0.6793 4.0595 0.0858

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