GENERAL INFO

Title: 000117077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -663.321242904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3501 4.3382 0.1542 10.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9319 -72.0391 -84.0648 3.5419 -0.2825 -0.2889

JOB |

Energies

Energy Value Units
SCF Done: -663.321241369 Eh
Zero-point correction 0.192364 Eh
Thermal correction to Energy 0.206230 Eh
Thermal correction to Enthalpy 0.207174 Eh
Thermal correction to Gibbs Free Energy 0.151136 Eh
Sum of electronic and zero-point Energies -663.128877 Eh
Sum of electronic and thermal Energies -663.115011 Eh
Sum of electronic and thermal Enthalpies -663.114067 Eh
Sum of electronic and thermal Free Energies -663.170105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3653 -4.3053 -0.1562 10.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7350 -72.0273 -84.0586 -3.8926 0.0143 -0.6273

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