GENERAL INFO

Title: 000097273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63671
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: -606.941146906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9481 2.9199 -0.0210 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4343 -82.6449 -73.8906 -3.1165 -0.0778 -0.1470

JOB |

Energies

Energy Value Units
SCF Done: -606.941150907 Eh
Zero-point correction 0.156622 Eh
Thermal correction to Energy 0.166852 Eh
Thermal correction to Enthalpy 0.167796 Eh
Thermal correction to Gibbs Free Energy 0.119961 Eh
Sum of electronic and zero-point Energies -606.784529 Eh
Sum of electronic and thermal Energies -606.774299 Eh
Sum of electronic and thermal Enthalpies -606.773355 Eh
Sum of electronic and thermal Free Energies -606.821190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0038 -2.8625 0.0153 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7969 -82.8215 -73.8912 3.0371 0.0791 -0.1677

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