GENERAL INFO

Title: 000214616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N4O2
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: -753.109928413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4155 1.5163 0.0006 2.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0624 -104.0173 -92.5303 -20.2175 0.0010 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -753.109929284 Eh
Zero-point correction 0.150056 Eh
Thermal correction to Energy 0.161700 Eh
Thermal correction to Enthalpy 0.162645 Eh
Thermal correction to Gibbs Free Energy 0.111183 Eh
Sum of electronic and zero-point Energies -752.959873 Eh
Sum of electronic and thermal Energies -752.948229 Eh
Sum of electronic and thermal Enthalpies -752.947285 Eh
Sum of electronic and thermal Free Energies -752.998746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4130 -1.5186 0.0006 2.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1064 -104.0793 -92.5303 -20.2048 -0.0012 0.0004

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