GENERAL INFO

Title: 000045262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -455.587783762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6275 0.0088 -0.8589 5.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0379 -68.9709 -58.7268 -1.1401 1.4089 3.2320

JOB |

Energies

Energy Value Units
SCF Done: -455.587789570 Eh
Zero-point correction 0.134996 Eh
Thermal correction to Energy 0.146264 Eh
Thermal correction to Enthalpy 0.147208 Eh
Thermal correction to Gibbs Free Energy 0.096241 Eh
Sum of electronic and zero-point Energies -455.452793 Eh
Sum of electronic and thermal Energies -455.441525 Eh
Sum of electronic and thermal Enthalpies -455.440581 Eh
Sum of electronic and thermal Free Energies -455.491549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5739 0.4894 1.0483 5.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0254 -69.7804 -57.9614 1.4786 -0.2189 0.1589

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