GENERAL INFO

Title: 000137976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -492.744106866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4002 -2.7887 0.0006 3.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9046 -47.0560 -59.0898 -4.9001 0.0025 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -492.744100248 Eh
Zero-point correction 0.137839 Eh
Thermal correction to Energy 0.147447 Eh
Thermal correction to Enthalpy 0.148391 Eh
Thermal correction to Gibbs Free Energy 0.102910 Eh
Sum of electronic and zero-point Energies -492.606261 Eh
Sum of electronic and thermal Energies -492.596653 Eh
Sum of electronic and thermal Enthalpies -492.595709 Eh
Sum of electronic and thermal Free Energies -492.641190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3485 -2.8324 0.0006 3.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7733 -47.9815 -59.0898 -5.5273 0.0022 0.0003

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