GENERAL INFO

Title: 000036911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23507
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: -570.015442739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0953 0.0058 -0.0016 8.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4328 -63.7241 -72.8556 0.0029 0.0002 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -570.015442748 Eh
Zero-point correction 0.171829 Eh
Thermal correction to Energy 0.182304 Eh
Thermal correction to Enthalpy 0.183248 Eh
Thermal correction to Gibbs Free Energy 0.136488 Eh
Sum of electronic and zero-point Energies -569.843614 Eh
Sum of electronic and thermal Energies -569.833139 Eh
Sum of electronic and thermal Enthalpies -569.832195 Eh
Sum of electronic and thermal Free Energies -569.878955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0953 -0.0003 -0.0016 8.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9187 -63.7240 -72.8556 -0.0024 0.0002 0.0004

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