GENERAL INFO

Title: 000255311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4O4
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: -1057.87313442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0008 0.0002 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6573 -117.5255 -127.3489 38.1722 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1057.87313389 Eh
Zero-point correction 0.222401 Eh
Thermal correction to Energy 0.241078 Eh
Thermal correction to Enthalpy 0.242023 Eh
Thermal correction to Gibbs Free Energy 0.171794 Eh
Sum of electronic and zero-point Energies -1057.650732 Eh
Sum of electronic and thermal Energies -1057.632055 Eh
Sum of electronic and thermal Enthalpies -1057.631111 Eh
Sum of electronic and thermal Free Energies -1057.701340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 0.0008 0.0002 0.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1089 -117.0738 -127.3489 37.7045 -0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License