GENERAL INFO

Title: 000066857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -644.063707630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7964 -3.7054 0.0002 4.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7877 -74.4776 -79.1927 -0.6054 0.0124 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -644.063707521 Eh
Zero-point correction 0.155115 Eh
Thermal correction to Energy 0.166918 Eh
Thermal correction to Enthalpy 0.167862 Eh
Thermal correction to Gibbs Free Energy 0.116736 Eh
Sum of electronic and zero-point Energies -643.908592 Eh
Sum of electronic and thermal Energies -643.896789 Eh
Sum of electronic and thermal Enthalpies -643.895845 Eh
Sum of electronic and thermal Free Energies -643.946971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8061 -3.6981 0.0002 4.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4967 -74.6632 -79.1927 -0.5505 0.0119 0.0043

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