GENERAL INFO

Title: 000299536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O2
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: -986.338323148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9532 -1.6355 -0.2217 5.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4199 -122.4562 -130.6024 -15.9722 -6.6762 1.8670

JOB |

Energies

Energy Value Units
SCF Done: -986.338472309 Eh
Zero-point correction 0.273653 Eh
Thermal correction to Energy 0.291556 Eh
Thermal correction to Enthalpy 0.292501 Eh
Thermal correction to Gibbs Free Energy 0.226775 Eh
Sum of electronic and zero-point Energies -986.064820 Eh
Sum of electronic and thermal Energies -986.046916 Eh
Sum of electronic and thermal Enthalpies -986.045972 Eh
Sum of electronic and thermal Free Energies -986.111697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8176 2.0111 -0.0132 5.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2027 -119.5115 -130.6986 16.5620 0.0595 -0.0666

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