GENERAL INFO

Title: 000249142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N4O
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: -525.772530508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4008 10.4062 0.0066 11.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4147 -64.2675 -64.2062 0.6335 0.0072 -0.0267

JOB |

Energies

Energy Value Units
SCF Done: -525.772530504 Eh
Zero-point correction 0.120704 Eh
Thermal correction to Energy 0.131134 Eh
Thermal correction to Enthalpy 0.132078 Eh
Thermal correction to Gibbs Free Energy 0.084189 Eh
Sum of electronic and zero-point Energies -525.651827 Eh
Sum of electronic and thermal Energies -525.641397 Eh
Sum of electronic and thermal Enthalpies -525.640452 Eh
Sum of electronic and thermal Free Energies -525.688341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4000 -10.4066 -0.0066 11.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5089 -65.4399 -64.2062 -1.9927 -0.0041 -0.0285

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