GENERAL INFO

Title: 000171835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -646.159146437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7060 -4.8539 -0.8555 8.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1845 -70.8651 -86.0338 2.5297 -3.9003 -1.8584

JOB |

Energies

Energy Value Units
SCF Done: -646.159150445 Eh
Zero-point correction 0.183588 Eh
Thermal correction to Energy 0.196000 Eh
Thermal correction to Enthalpy 0.196944 Eh
Thermal correction to Gibbs Free Energy 0.145374 Eh
Sum of electronic and zero-point Energies -645.975563 Eh
Sum of electronic and thermal Energies -645.963150 Eh
Sum of electronic and thermal Enthalpies -645.962206 Eh
Sum of electronic and thermal Free Energies -646.013777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0476 4.1689 1.4880 8.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5736 -72.1222 -86.8045 -1.5232 3.4256 -0.9769

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