GENERAL INFO

Title: 000146491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78631
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: -606.814784997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3562 -0.4424 -1.2378 3.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0697 -63.6133 -78.9167 -1.4204 4.2097 -2.8474

JOB |

Energies

Energy Value Units
SCF Done: -606.814781908 Eh
Zero-point correction 0.154303 Eh
Thermal correction to Energy 0.165223 Eh
Thermal correction to Enthalpy 0.166167 Eh
Thermal correction to Gibbs Free Energy 0.118046 Eh
Sum of electronic and zero-point Energies -606.660478 Eh
Sum of electronic and thermal Energies -606.649559 Eh
Sum of electronic and thermal Enthalpies -606.648615 Eh
Sum of electronic and thermal Free Energies -606.696736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3421 -0.5821 1.2178 3.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8482 -63.6683 -79.1579 1.7047 4.1091 2.3432

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