GENERAL INFO

Title: 000240756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N4O2
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: -908.841811373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2385 -3.5774 2.8549 4.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1815 -121.1383 -116.5203 -2.9084 -12.7306 -5.9806

JOB |

Energies

Energy Value Units
SCF Done: -908.841830721 Eh
Zero-point correction 0.238973 Eh
Thermal correction to Energy 0.255166 Eh
Thermal correction to Enthalpy 0.256110 Eh
Thermal correction to Gibbs Free Energy 0.193513 Eh
Sum of electronic and zero-point Energies -908.602857 Eh
Sum of electronic and thermal Energies -908.586665 Eh
Sum of electronic and thermal Enthalpies -908.585721 Eh
Sum of electronic and thermal Free Energies -908.648317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2362 -3.8053 2.5437 4.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4485 -119.9208 -117.1979 -2.0759 -12.8652 -6.3594

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