GENERAL INFO

Title: 000073001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -910.236365915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8385 -0.4496 0.7225 4.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0929 -116.2304 -112.9151 2.9349 -3.7299 4.6598

JOB |

Energies

Energy Value Units
SCF Done: -910.236309223 Eh
Zero-point correction 0.263946 Eh
Thermal correction to Energy 0.280758 Eh
Thermal correction to Enthalpy 0.281702 Eh
Thermal correction to Gibbs Free Energy 0.217849 Eh
Sum of electronic and zero-point Energies -909.972363 Eh
Sum of electronic and thermal Energies -909.955552 Eh
Sum of electronic and thermal Enthalpies -909.954608 Eh
Sum of electronic and thermal Free Energies -910.018461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7154 -1.3684 -0.1711 4.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3593 -120.6265 -109.5268 -4.3945 -0.6354 0.1767

Report data Creative Commons License
This HTML file Creative Commons License