GENERAL INFO

Title: 000243489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4O2
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: -638.956078738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0499 -4.0238 1.4511 5.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1210 -80.8018 -75.7296 -14.1385 5.8748 3.5375

JOB |

Energies

Energy Value Units
SCF Done: -638.956066134 Eh
Zero-point correction 0.131296 Eh
Thermal correction to Energy 0.141632 Eh
Thermal correction to Enthalpy 0.142576 Eh
Thermal correction to Gibbs Free Energy 0.093636 Eh
Sum of electronic and zero-point Energies -638.824770 Eh
Sum of electronic and thermal Energies -638.814434 Eh
Sum of electronic and thermal Enthalpies -638.813490 Eh
Sum of electronic and thermal Free Energies -638.862430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5815 3.7023 0.0072 5.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5176 -78.6088 -74.0599 16.6758 0.0068 0.0021

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