GENERAL INFO

Title: 000220539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4O2
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: -987.335505701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9368 -0.6996 -0.5913 13.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5673 -121.3284 -127.8142 2.3997 2.8834 8.3962

JOB |

Energies

Energy Value Units
SCF Done: -987.335470670 Eh
Zero-point correction 0.291883 Eh
Thermal correction to Energy 0.312645 Eh
Thermal correction to Enthalpy 0.313589 Eh
Thermal correction to Gibbs Free Energy 0.239120 Eh
Sum of electronic and zero-point Energies -987.043588 Eh
Sum of electronic and thermal Energies -987.022826 Eh
Sum of electronic and thermal Enthalpies -987.021882 Eh
Sum of electronic and thermal Free Energies -987.096351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9152 -1.1975 -0.0024 13.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2180 -115.4818 -133.5853 2.8935 0.0366 -0.0177

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