GENERAL INFO

Title: 000266528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4O2
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: -793.643361132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4054 -3.4973 -0.0006 8.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7108 -95.7418 -103.3386 -5.6897 -0.0027 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -793.643361652 Eh
Zero-point correction 0.201774 Eh
Thermal correction to Energy 0.215902 Eh
Thermal correction to Enthalpy 0.216847 Eh
Thermal correction to Gibbs Free Energy 0.159062 Eh
Sum of electronic and zero-point Energies -793.441588 Eh
Sum of electronic and thermal Energies -793.427459 Eh
Sum of electronic and thermal Enthalpies -793.426515 Eh
Sum of electronic and thermal Free Energies -793.484299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3962 -3.5167 0.0008 8.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1595 -95.6806 -103.3386 -5.8112 -0.0029 0.0041

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