GENERAL INFO

Title: 000230381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O2
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: -600.990301080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1948 -8.0856 0.0448 8.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1793 -65.4728 -69.2913 -14.6182 0.1020 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -600.990298197 Eh
Zero-point correction 0.128276 Eh
Thermal correction to Energy 0.138341 Eh
Thermal correction to Enthalpy 0.139285 Eh
Thermal correction to Gibbs Free Energy 0.092552 Eh
Sum of electronic and zero-point Energies -600.862022 Eh
Sum of electronic and thermal Energies -600.851957 Eh
Sum of electronic and thermal Enthalpies -600.851013 Eh
Sum of electronic and thermal Free Energies -600.897747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5222 -7.9896 -0.0001 8.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0982 -67.2423 -69.2910 14.9856 0.0000 0.0004

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