GENERAL INFO

Title: 000081444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49949
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: -494.925562229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1130 2.9147 -0.6183 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3980 -69.4487 -65.6695 8.6472 9.9989 -1.9647

JOB |

Energies

Energy Value Units
SCF Done: -494.925551463 Eh
Zero-point correction 0.167975 Eh
Thermal correction to Energy 0.178598 Eh
Thermal correction to Enthalpy 0.179542 Eh
Thermal correction to Gibbs Free Energy 0.131347 Eh
Sum of electronic and zero-point Energies -494.757576 Eh
Sum of electronic and thermal Energies -494.746953 Eh
Sum of electronic and thermal Enthalpies -494.746009 Eh
Sum of electronic and thermal Free Energies -494.794204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1824 -1.7183 2.4016 3.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5456 -70.9176 -66.2209 -12.1521 -2.3132 1.8024

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