GENERAL INFO

Title: 000266108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4N4O2
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: -599.628270042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7150 -0.7055 -0.0042 1.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0696 -58.8938 -68.0528 6.3566 0.0174 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -599.628275462 Eh
Zero-point correction 0.103647 Eh
Thermal correction to Energy 0.112328 Eh
Thermal correction to Enthalpy 0.113272 Eh
Thermal correction to Gibbs Free Energy 0.069143 Eh
Sum of electronic and zero-point Energies -599.524628 Eh
Sum of electronic and thermal Energies -599.515947 Eh
Sum of electronic and thermal Enthalpies -599.515003 Eh
Sum of electronic and thermal Free Energies -599.559132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7088 -0.7117 0.0042 1.0045

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0842 -59.0338 -68.0529 -6.8274 0.0177 -0.0036

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