GENERAL INFO

Title: 000111139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88638
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: -531.747171028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3620 -3.0741 -0.6578 5.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7049 -61.8228 -72.4036 -13.0897 -1.9843 -2.6598

JOB |

Energies

Energy Value Units
SCF Done: -531.747171343 Eh
Zero-point correction 0.150022 Eh
Thermal correction to Energy 0.161016 Eh
Thermal correction to Enthalpy 0.161960 Eh
Thermal correction to Gibbs Free Energy 0.112524 Eh
Sum of electronic and zero-point Energies -531.597149 Eh
Sum of electronic and thermal Energies -531.586155 Eh
Sum of electronic and thermal Enthalpies -531.585211 Eh
Sum of electronic and thermal Free Energies -531.634647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0823 3.4990 0.0087 5.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1558 -65.3748 -71.9156 -15.3669 -0.0321 -0.0203

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