GENERAL INFO

Title: 000008749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 1
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: -494.853275790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3983 0.2743 -0.2596 9.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8486 -57.7694 -67.4068 -1.8614 0.1892 0.5783

JOB |

Energies

Energy Value Units
SCF Done: -494.853306921 Eh
Zero-point correction 0.166969 Eh
Thermal correction to Energy 0.177641 Eh
Thermal correction to Enthalpy 0.178585 Eh
Thermal correction to Gibbs Free Energy 0.130654 Eh
Sum of electronic and zero-point Energies -494.686337 Eh
Sum of electronic and thermal Energies -494.675666 Eh
Sum of electronic and thermal Enthalpies -494.674722 Eh
Sum of electronic and thermal Free Energies -494.722653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4050 -0.1118 -0.0001 9.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2530 -57.6206 -67.4296 -0.9098 0.0168 0.0047

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