GENERAL INFO

Title: 000289987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -492.745604381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3614 -0.5714 -0.0018 2.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4377 -61.9538 -59.2459 -17.1001 0.0706 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -492.745607643 Eh
Zero-point correction 0.136389 Eh
Thermal correction to Energy 0.145048 Eh
Thermal correction to Enthalpy 0.145993 Eh
Thermal correction to Gibbs Free Energy 0.102159 Eh
Sum of electronic and zero-point Energies -492.609219 Eh
Sum of electronic and thermal Energies -492.600559 Eh
Sum of electronic and thermal Enthalpies -492.599615 Eh
Sum of electronic and thermal Free Energies -492.643449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3899 -0.4373 0.0021 2.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7351 -63.8417 -59.2460 16.2661 0.0027 0.0005

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