GENERAL INFO

Title: 000244884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O4
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: -981.865389320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0166 0.0000 0.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6677 -118.7177 -115.9946 0.0746 -4.5063 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -981.865407249 Eh
Zero-point correction 0.211160 Eh
Thermal correction to Energy 0.228936 Eh
Thermal correction to Enthalpy 0.229880 Eh
Thermal correction to Gibbs Free Energy 0.162021 Eh
Sum of electronic and zero-point Energies -981.654248 Eh
Sum of electronic and thermal Energies -981.636472 Eh
Sum of electronic and thermal Enthalpies -981.635527 Eh
Sum of electronic and thermal Free Energies -981.703386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0165 0.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4399 -116.2211 -118.7101 -2.3793 0.0005 -0.0001

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