GENERAL INFO

Title: 000243375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4O2
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: -910.191453759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0069 -0.0495 0.0052 0.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1506 -133.2134 -106.6220 -0.0151 -9.9442 0.0166

JOB |

Energies

Energy Value Units
SCF Done: -910.191451997 Eh
Zero-point correction 0.263634 Eh
Thermal correction to Energy 0.281519 Eh
Thermal correction to Enthalpy 0.282463 Eh
Thermal correction to Gibbs Free Energy 0.210456 Eh
Sum of electronic and zero-point Energies -909.927818 Eh
Sum of electronic and thermal Energies -909.909933 Eh
Sum of electronic and thermal Enthalpies -909.908989 Eh
Sum of electronic and thermal Free Energies -909.980996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 -0.0504 0.0063 0.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3660 -133.2105 -104.4052 -0.0116 -2.9239 0.0263

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