GENERAL INFO

Title: 000089054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56044
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: -606.964603066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0024 0.9655 -0.0266 1.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4945 -80.6569 -77.3959 -2.6386 -0.1034 0.1933

JOB |

Energies

Energy Value Units
SCF Done: -606.964601515 Eh
Zero-point correction 0.156363 Eh
Thermal correction to Energy 0.167084 Eh
Thermal correction to Enthalpy 0.168028 Eh
Thermal correction to Gibbs Free Energy 0.119871 Eh
Sum of electronic and zero-point Energies -606.808238 Eh
Sum of electronic and thermal Energies -606.797518 Eh
Sum of electronic and thermal Enthalpies -606.796574 Eh
Sum of electronic and thermal Free Energies -606.844730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0340 -0.9318 0.0091 1.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1411 -80.8775 -77.3867 -1.8820 -0.0026 -0.0202

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