GENERAL INFO

Title: 000206627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O
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: -547.848266075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6361 -5.2303 -0.0111 5.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7941 -77.9184 -70.1799 14.8805 0.0254 -0.0231

JOB |

Energies

Energy Value Units
SCF Done: -547.848270416 Eh
Zero-point correction 0.141005 Eh
Thermal correction to Energy 0.150527 Eh
Thermal correction to Enthalpy 0.151471 Eh
Thermal correction to Gibbs Free Energy 0.105759 Eh
Sum of electronic and zero-point Energies -547.707265 Eh
Sum of electronic and thermal Energies -547.697744 Eh
Sum of electronic and thermal Enthalpies -547.696800 Eh
Sum of electronic and thermal Free Energies -547.742512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3193 -5.3189 0.0004 5.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9008 -79.6968 -70.1802 13.1416 -0.0004 0.0008

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