GENERAL INFO

Title: 000298368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O4
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: -942.671984053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7376 -1.2917 -0.9728 2.3736

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9800 -104.9701 -109.2782 -21.2322 -16.3468 1.6703

JOB |

Energies

Energy Value Units
SCF Done: -942.671986525 Eh
Zero-point correction 0.186599 Eh
Thermal correction to Energy 0.202206 Eh
Thermal correction to Enthalpy 0.203150 Eh
Thermal correction to Gibbs Free Energy 0.141608 Eh
Sum of electronic and zero-point Energies -942.485388 Eh
Sum of electronic and thermal Energies -942.469780 Eh
Sum of electronic and thermal Enthalpies -942.468836 Eh
Sum of electronic and thermal Free Energies -942.530378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7743 1.5763 0.0013 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4432 -103.5702 -109.3808 -26.1610 -0.0401 0.0315

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