GENERAL INFO

Title: 000278262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O3
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: -643.977053460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7035 0.8397 -1.0241 3.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7844 -88.8324 -72.2466 -12.6843 0.6269 3.8027

JOB |

Energies

Energy Value Units
SCF Done: -643.977099404 Eh
Zero-point correction 0.155125 Eh
Thermal correction to Energy 0.166318 Eh
Thermal correction to Enthalpy 0.167262 Eh
Thermal correction to Gibbs Free Energy 0.117333 Eh
Sum of electronic and zero-point Energies -643.821975 Eh
Sum of electronic and thermal Energies -643.810782 Eh
Sum of electronic and thermal Enthalpies -643.809837 Eh
Sum of electronic and thermal Free Energies -643.859766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2195 1.8919 -0.7471 3.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1619 -77.9705 -71.3999 -15.8556 1.3884 2.9204

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