GENERAL INFO

Title: 000152167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 O 2
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: -831.608779550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2766 0.0936 0.0003 7.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6475 -101.3704 -104.3907 -4.2960 0.0000 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -831.608771813 Eh
Zero-point correction 0.205291 Eh
Thermal correction to Energy 0.219120 Eh
Thermal correction to Enthalpy 0.220064 Eh
Thermal correction to Gibbs Free Energy 0.164918 Eh
Sum of electronic and zero-point Energies -831.403481 Eh
Sum of electronic and thermal Energies -831.389652 Eh
Sum of electronic and thermal Enthalpies -831.388708 Eh
Sum of electronic and thermal Free Energies -831.443854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2756 -0.1559 -0.0002 7.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0803 -101.2848 -104.3906 -4.5227 0.0024 -0.0033

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