GENERAL INFO

Title: 000141592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -568.752824567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1683 -0.3881 0.7494 8.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0966 -65.3481 -70.1902 -2.3034 3.7169 2.8428

JOB |

Energies

Energy Value Units
SCF Done: -568.752819739 Eh
Zero-point correction 0.149202 Eh
Thermal correction to Energy 0.159393 Eh
Thermal correction to Enthalpy 0.160338 Eh
Thermal correction to Gibbs Free Energy 0.112709 Eh
Sum of electronic and zero-point Energies -568.603617 Eh
Sum of electronic and thermal Energies -568.593426 Eh
Sum of electronic and thermal Enthalpies -568.592482 Eh
Sum of electronic and thermal Free Energies -568.640111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1576 0.0016 0.9449 8.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9237 -64.0398 -71.3905 -0.0058 -4.2867 -0.0130

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