GENERAL INFO

Title: 000055263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -739.554758011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7282 1.8638 -0.2992 3.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0600 -110.4039 -89.5584 -10.2355 2.8836 -0.5725

JOB |

Energies

Energy Value Units
SCF Done: -739.554738599 Eh
Zero-point correction 0.207054 Eh
Thermal correction to Energy 0.221228 Eh
Thermal correction to Enthalpy 0.222173 Eh
Thermal correction to Gibbs Free Energy 0.164918 Eh
Sum of electronic and zero-point Energies -739.347685 Eh
Sum of electronic and thermal Energies -739.333510 Eh
Sum of electronic and thermal Enthalpies -739.332566 Eh
Sum of electronic and thermal Free Energies -739.389821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7194 -1.7504 0.7395 3.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6264 -108.2656 -91.9092 8.6712 -6.0596 6.0989

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