GENERAL INFO

Title: 000265969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4O3
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: -905.629732751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1794 3.8633 -0.2187 10.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6300 -98.7041 -108.2357 -0.5616 -7.2154 1.5160

JOB |

Energies

Energy Value Units
SCF Done: -905.629739859 Eh
Zero-point correction 0.188411 Eh
Thermal correction to Energy 0.203308 Eh
Thermal correction to Enthalpy 0.204253 Eh
Thermal correction to Gibbs Free Energy 0.144942 Eh
Sum of electronic and zero-point Energies -905.441329 Eh
Sum of electronic and thermal Energies -905.426431 Eh
Sum of electronic and thermal Enthalpies -905.425487 Eh
Sum of electronic and thermal Free Energies -905.484797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2167 3.7680 -0.1137 10.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2642 -99.0773 -108.1333 -0.3831 -7.0646 1.6342

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