GENERAL INFO

Title: 000133552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -454.384195975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0265 -0.0993 0.2995 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9769 -55.5790 -63.0185 6.3869 -2.2757 -2.6228

JOB |

Energies

Energy Value Units
SCF Done: -454.384206736 Eh
Zero-point correction 0.115396 Eh
Thermal correction to Energy 0.123852 Eh
Thermal correction to Enthalpy 0.124797 Eh
Thermal correction to Gibbs Free Energy 0.081861 Eh
Sum of electronic and zero-point Energies -454.268810 Eh
Sum of electronic and thermal Energies -454.260354 Eh
Sum of electronic and thermal Enthalpies -454.259410 Eh
Sum of electronic and thermal Free Energies -454.302346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9801 0.6158 -0.0045 3.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1676 -52.8186 -63.8319 -6.7833 -0.0377 0.0217

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