GENERAL INFO

Title: 000161997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 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: -567.963467618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1570 -2.9859 0.0918 4.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0365 -63.9481 -65.0921 2.2601 -0.9602 -0.0470

JOB |

Energies

Energy Value Units
SCF Done: -567.963433775 Eh
Zero-point correction 0.144089 Eh
Thermal correction to Energy 0.154381 Eh
Thermal correction to Enthalpy 0.155325 Eh
Thermal correction to Gibbs Free Energy 0.108389 Eh
Sum of electronic and zero-point Energies -567.819344 Eh
Sum of electronic and thermal Energies -567.809053 Eh
Sum of electronic and thermal Enthalpies -567.808109 Eh
Sum of electronic and thermal Free Energies -567.855045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1787 -2.9114 0.5600 4.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5605 -64.2160 -65.1803 1.6781 -1.0861 0.0361

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