GENERAL INFO

Title: 000144044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77498
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: -570.030921329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2817 -0.0038 -0.0006 10.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3049 -65.0279 -69.4536 0.0063 0.0032 1.3480

JOB |

Energies

Energy Value Units
SCF Done: -570.030924611 Eh
Zero-point correction 0.172310 Eh
Thermal correction to Energy 0.184077 Eh
Thermal correction to Enthalpy 0.185021 Eh
Thermal correction to Gibbs Free Energy 0.134692 Eh
Sum of electronic and zero-point Energies -569.858614 Eh
Sum of electronic and thermal Energies -569.846848 Eh
Sum of electronic and thermal Enthalpies -569.845903 Eh
Sum of electronic and thermal Free Energies -569.896232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -10.2817 0.0002 10.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0136 -82.9132 -69.4679 -0.0004 1.3242 -0.0001

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