GENERAL INFO

Title: 000122889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 3
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: -646.477313057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.2098 0.1378 1.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8392 -85.3576 -74.3147 -0.0004 0.0072 -2.7465

JOB |

Energies

Energy Value Units
SCF Done: -646.477315909 Eh
Zero-point correction 0.199089 Eh
Thermal correction to Energy 0.212464 Eh
Thermal correction to Enthalpy 0.213408 Eh
Thermal correction to Gibbs Free Energy 0.157713 Eh
Sum of electronic and zero-point Energies -646.278227 Eh
Sum of electronic and thermal Energies -646.264852 Eh
Sum of electronic and thermal Enthalpies -646.263908 Eh
Sum of electronic and thermal Free Energies -646.319603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.1989 -0.2121 1.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8394 -85.1313 -74.6883 0.0012 -0.0035 -3.4010

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