GENERAL INFO

Title: 000122603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -665.587382865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4352 1.0107 0.0366 1.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1571 -85.2450 -91.4686 5.3820 2.3900 0.8227

JOB |

Energies

Energy Value Units
SCF Done: -665.587372686 Eh
Zero-point correction 0.223225 Eh
Thermal correction to Energy 0.237540 Eh
Thermal correction to Enthalpy 0.238485 Eh
Thermal correction to Gibbs Free Energy 0.182817 Eh
Sum of electronic and zero-point Energies -665.364148 Eh
Sum of electronic and thermal Energies -665.349832 Eh
Sum of electronic and thermal Enthalpies -665.348888 Eh
Sum of electronic and thermal Free Energies -665.404556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4313 1.0161 0.0007 1.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9926 -85.4800 -91.6789 -5.6871 -0.0242 0.0257

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