GENERAL INFO

Title: 000105991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 4
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: -643.707543748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4822 0.4076 0.0000 0.6314

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8363 -64.3581 -86.7905 -10.6413 -0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -643.707567546 Eh
Zero-point correction 0.206034 Eh
Thermal correction to Energy 0.218088 Eh
Thermal correction to Enthalpy 0.219032 Eh
Thermal correction to Gibbs Free Energy 0.167934 Eh
Sum of electronic and zero-point Energies -643.501534 Eh
Sum of electronic and thermal Energies -643.489480 Eh
Sum of electronic and thermal Enthalpies -643.488536 Eh
Sum of electronic and thermal Free Energies -643.539634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2585 0.3452 0.0001 0.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8306 -65.4060 -86.7912 8.9994 -0.0011 0.0001

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