GENERAL INFO

Title: 000131166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -570.082418207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2254 -1.1353 0.6865 3.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0757 -74.2404 -72.4547 11.2954 -3.3185 0.6713

JOB |

Energies

Energy Value Units
SCF Done: -570.082424143 Eh
Zero-point correction 0.172308 Eh
Thermal correction to Energy 0.183633 Eh
Thermal correction to Enthalpy 0.184578 Eh
Thermal correction to Gibbs Free Energy 0.134404 Eh
Sum of electronic and zero-point Energies -569.910117 Eh
Sum of electronic and thermal Energies -569.898791 Eh
Sum of electronic and thermal Enthalpies -569.897847 Eh
Sum of electronic and thermal Free Energies -569.948021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2167 1.1616 0.6830 3.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7475 -74.4302 -72.4897 11.2318 3.7316 -0.7071

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