GENERAL INFO

Title: 000137495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70968
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: -492.664076048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8021 -1.3558 0.0928 5.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8641 -61.3681 -56.8142 0.1911 0.1603 -0.0646

JOB |

Energies

Energy Value Units
SCF Done: -492.664075496 Eh
Zero-point correction 0.139268 Eh
Thermal correction to Energy 0.147596 Eh
Thermal correction to Enthalpy 0.148540 Eh
Thermal correction to Gibbs Free Energy 0.106215 Eh
Sum of electronic and zero-point Energies -492.524808 Eh
Sum of electronic and thermal Energies -492.516480 Eh
Sum of electronic and thermal Enthalpies -492.515536 Eh
Sum of electronic and thermal Free Energies -492.557861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7930 -1.3963 -0.0467 5.9591

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4562 -61.4587 -56.8116 0.0906 0.0587 0.0828

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