GENERAL INFO

Title: 000221098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130743
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: -525.786687893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7390 -5.2945 -0.0024 11.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3066 -57.2518 -64.2417 7.6427 0.0055 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -525.786687364 Eh
Zero-point correction 0.123586 Eh
Thermal correction to Energy 0.131784 Eh
Thermal correction to Enthalpy 0.132728 Eh
Thermal correction to Gibbs Free Energy 0.090235 Eh
Sum of electronic and zero-point Energies -525.663102 Eh
Sum of electronic and thermal Energies -525.654904 Eh
Sum of electronic and thermal Enthalpies -525.653959 Eh
Sum of electronic and thermal Free Energies -525.696453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7523 5.2701 -0.0024 11.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8534 -57.4799 -64.2417 8.2739 -0.0072 0.0048

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