GENERAL INFO

Title: 000081098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 1
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: -417.635207535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1413 7.3279 0.0225 8.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0477 -55.6182 -53.8013 7.1557 0.0299 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -417.635203615 Eh
Zero-point correction 0.133589 Eh
Thermal correction to Energy 0.142491 Eh
Thermal correction to Enthalpy 0.143435 Eh
Thermal correction to Gibbs Free Energy 0.099487 Eh
Sum of electronic and zero-point Energies -417.501614 Eh
Sum of electronic and thermal Energies -417.492713 Eh
Sum of electronic and thermal Enthalpies -417.491769 Eh
Sum of electronic and thermal Free Energies -417.535716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8848 -8.0644 0.0112 8.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1118 -58.9654 -53.8013 6.5744 -0.0250 -0.0193

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