GENERAL INFO

Title: 000167042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -661.261247931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0031 -1.4853 0.5244 5.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8512 -55.6160 -77.1173 -12.6728 -3.6834 2.3356

JOB |

Energies

Energy Value Units
SCF Done: -661.261244871 Eh
Zero-point correction 0.157643 Eh
Thermal correction to Energy 0.171362 Eh
Thermal correction to Enthalpy 0.172307 Eh
Thermal correction to Gibbs Free Energy 0.116984 Eh
Sum of electronic and zero-point Energies -661.103602 Eh
Sum of electronic and thermal Energies -661.089883 Eh
Sum of electronic and thermal Enthalpies -661.088938 Eh
Sum of electronic and thermal Free Energies -661.144261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0537 -1.0647 0.0096 4.1912

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4655 -59.5566 -77.6324 -12.8372 0.0102 0.0224

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