GENERAL INFO

Title: 000258186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4
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: -488.642598160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3761 -2.4369 -1.1073 4.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3585 -67.9167 -63.8887 -2.3307 7.1108 1.9365

JOB |

Energies

Energy Value Units
SCF Done: -488.642605310 Eh
Zero-point correction 0.119901 Eh
Thermal correction to Energy 0.131344 Eh
Thermal correction to Enthalpy 0.132288 Eh
Thermal correction to Gibbs Free Energy 0.082258 Eh
Sum of electronic and zero-point Energies -488.522704 Eh
Sum of electronic and thermal Energies -488.511261 Eh
Sum of electronic and thermal Enthalpies -488.510317 Eh
Sum of electronic and thermal Free Energies -488.560347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4702 -1.6202 1.9736 4.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4012 -68.1775 -63.8347 3.3558 3.9308 0.8994

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