GENERAL INFO

Title: 000283169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O2
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: -948.212437086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9062 -2.7348 0.6261 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5372 -128.8953 -123.4623 10.2167 -0.5525 -0.6408

JOB |

Energies

Energy Value Units
SCF Done: -948.212409219 Eh
Zero-point correction 0.271196 Eh
Thermal correction to Energy 0.287618 Eh
Thermal correction to Enthalpy 0.288563 Eh
Thermal correction to Gibbs Free Energy 0.225599 Eh
Sum of electronic and zero-point Energies -947.941213 Eh
Sum of electronic and thermal Energies -947.924791 Eh
Sum of electronic and thermal Enthalpies -947.923847 Eh
Sum of electronic and thermal Free Energies -947.986810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9077 -2.7935 0.2537 2.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4252 -129.0262 -123.6125 10.5916 1.2602 -1.0644

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