GENERAL INFO

Title: 000020753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13631
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: -606.838775842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8414 -1.7466 -1.5346 2.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7510 -62.5956 -78.6475 2.0427 2.8397 5.9835

JOB |

Energies

Energy Value Units
SCF Done: -606.838791320 Eh
Zero-point correction 0.154890 Eh
Thermal correction to Energy 0.165810 Eh
Thermal correction to Enthalpy 0.166754 Eh
Thermal correction to Gibbs Free Energy 0.118525 Eh
Sum of electronic and zero-point Energies -606.683901 Eh
Sum of electronic and thermal Energies -606.672982 Eh
Sum of electronic and thermal Enthalpies -606.672038 Eh
Sum of electronic and thermal Free Energies -606.720266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1559 1.3834 1.4946 2.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5896 -63.4810 -78.9419 -2.5359 -3.7875 4.9657

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