GENERAL INFO

Title: 000188621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -493.751113942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7700 0.1922 0.2452 4.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0230 -54.0238 -67.7042 -7.6393 0.2537 -0.2754

JOB |

Energies

Energy Value Units
SCF Done: -493.751143739 Eh
Zero-point correction 0.144984 Eh
Thermal correction to Energy 0.155568 Eh
Thermal correction to Enthalpy 0.156512 Eh
Thermal correction to Gibbs Free Energy 0.108870 Eh
Sum of electronic and zero-point Energies -493.606159 Eh
Sum of electronic and thermal Energies -493.595576 Eh
Sum of electronic and thermal Enthalpies -493.594632 Eh
Sum of electronic and thermal Free Energies -493.642274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7767 0.1842 0.0110 4.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4507 -55.2666 -67.7033 -8.5424 0.0316 -0.0229

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