GENERAL INFO

Title: 000135886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -664.349449079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3311 1.7998 -0.0431 1.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3870 -73.3368 -89.6016 -8.3618 -0.5210 -1.0053

JOB |

Energies

Energy Value Units
SCF Done: -664.349452330 Eh
Zero-point correction 0.202425 Eh
Thermal correction to Energy 0.215246 Eh
Thermal correction to Enthalpy 0.216190 Eh
Thermal correction to Gibbs Free Energy 0.161242 Eh
Sum of electronic and zero-point Energies -664.147027 Eh
Sum of electronic and thermal Energies -664.134206 Eh
Sum of electronic and thermal Enthalpies -664.133262 Eh
Sum of electronic and thermal Free Energies -664.188210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 1.7985 -0.0588 1.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4245 -73.3017 -89.6315 8.3279 -0.1028 -0.1670

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