GENERAL INFO

Title: 000140209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -531.744351833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6653 3.0133 1.5975 5.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1098 -66.6420 -71.8828 -7.7198 -3.4805 1.8840

JOB |

Energies

Energy Value Units
SCF Done: -531.744339047 Eh
Zero-point correction 0.148526 Eh
Thermal correction to Energy 0.159853 Eh
Thermal correction to Enthalpy 0.160798 Eh
Thermal correction to Gibbs Free Energy 0.109075 Eh
Sum of electronic and zero-point Energies -531.595813 Eh
Sum of electronic and thermal Energies -531.584486 Eh
Sum of electronic and thermal Enthalpies -531.583541 Eh
Sum of electronic and thermal Free Energies -531.635264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6453 -3.4190 -0.2944 5.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4896 -65.7159 -72.5046 8.4549 0.9730 -0.5282

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