GENERAL INFO

Title: 000299372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2
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: -831.711380519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8465 -0.1540 -0.0001 2.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4483 -114.6678 -97.1813 -7.3729 0.0036 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -831.711375537 Eh
Zero-point correction 0.208705 Eh
Thermal correction to Energy 0.222453 Eh
Thermal correction to Enthalpy 0.223397 Eh
Thermal correction to Gibbs Free Energy 0.167677 Eh
Sum of electronic and zero-point Energies -831.502671 Eh
Sum of electronic and thermal Energies -831.488923 Eh
Sum of electronic and thermal Enthalpies -831.487978 Eh
Sum of electronic and thermal Free Energies -831.543698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8471 -0.1398 -0.0003 2.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7712 -114.7475 -97.1813 -7.2518 0.0079 0.0086

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