GENERAL INFO

Title: 000167665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 2
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: -606.934446999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3004 -5.7441 -0.0016 9.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1316 -64.4483 -80.3970 -0.8958 -0.0003 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -606.934390077 Eh
Zero-point correction 0.156560 Eh
Thermal correction to Energy 0.167062 Eh
Thermal correction to Enthalpy 0.168006 Eh
Thermal correction to Gibbs Free Energy 0.121019 Eh
Sum of electronic and zero-point Energies -606.777830 Eh
Sum of electronic and thermal Energies -606.767328 Eh
Sum of electronic and thermal Enthalpies -606.766384 Eh
Sum of electronic and thermal Free Energies -606.813371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7237 5.1610 0.0016 9.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7639 -64.7022 -80.3959 0.7933 -0.0006 0.0067

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