GENERAL INFO

Title: 000087581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55785
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: -606.932581167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5824 0.0042 -2.6089 7.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3143 -66.0791 -80.7529 0.0042 -2.3318 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -606.932580432 Eh
Zero-point correction 0.154387 Eh
Thermal correction to Energy 0.165851 Eh
Thermal correction to Enthalpy 0.166796 Eh
Thermal correction to Gibbs Free Energy 0.115760 Eh
Sum of electronic and zero-point Energies -606.778194 Eh
Sum of electronic and thermal Energies -606.766729 Eh
Sum of electronic and thermal Enthalpies -606.765785 Eh
Sum of electronic and thermal Free Energies -606.816821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5161 0.0133 -2.7706 7.0807

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4666 -66.0795 -80.5465 0.0089 -1.8007 0.0420

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