GENERAL INFO

Title: 000164872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -453.490938834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9944 0.2106 -0.0002 3.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7452 -45.2317 -52.9479 -5.1151 0.0005 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -453.490936882 Eh
Zero-point correction 0.110761 Eh
Thermal correction to Energy 0.118746 Eh
Thermal correction to Enthalpy 0.119690 Eh
Thermal correction to Gibbs Free Energy 0.078061 Eh
Sum of electronic and zero-point Energies -453.380176 Eh
Sum of electronic and thermal Energies -453.372191 Eh
Sum of electronic and thermal Enthalpies -453.371247 Eh
Sum of electronic and thermal Free Energies -453.412876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9910 0.2671 0.0002 3.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1936 -45.3625 -52.9480 5.2243 0.0006 -0.0005

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