GENERAL INFO

Title: 000248558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N4O4
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: -1056.72236295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7110 -3.7639 -0.1647 6.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8918 -125.1288 -127.1944 16.3029 0.5432 0.1002

JOB |

Energies

Energy Value Units
SCF Done: -1056.72236801 Eh
Zero-point correction 0.203602 Eh
Thermal correction to Energy 0.219987 Eh
Thermal correction to Enthalpy 0.220931 Eh
Thermal correction to Gibbs Free Energy 0.159589 Eh
Sum of electronic and zero-point Energies -1056.518766 Eh
Sum of electronic and thermal Energies -1056.502381 Eh
Sum of electronic and thermal Enthalpies -1056.501437 Eh
Sum of electronic and thermal Free Energies -1056.562779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7554 3.7114 -0.0008 6.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1180 -124.6828 -127.1999 -15.6439 0.0035 -0.0102

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