GENERAL INFO

Title: 000070344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47178
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: -606.935124069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1787 0.0524 0.3253 5.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7169 -72.9849 -78.0776 -21.1798 -10.6992 0.3968

JOB |

Energies

Energy Value Units
SCF Done: -606.935136038 Eh
Zero-point correction 0.154781 Eh
Thermal correction to Energy 0.167034 Eh
Thermal correction to Enthalpy 0.167979 Eh
Thermal correction to Gibbs Free Energy 0.114315 Eh
Sum of electronic and zero-point Energies -606.780355 Eh
Sum of electronic and thermal Energies -606.768102 Eh
Sum of electronic and thermal Enthalpies -606.767157 Eh
Sum of electronic and thermal Free Energies -606.820821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1881 0.0060 0.0924 5.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5285 -71.9648 -77.3750 23.7405 -0.1556 0.0604

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