GENERAL INFO

Title: 000032010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3
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: -627.283897328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0004 -2.4411 -2.6160 4.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6564 -83.8504 -80.4598 -3.2126 -2.6626 5.1908

JOB |

Energies

Energy Value Units
SCF Done: -627.283863671 Eh
Zero-point correction 0.204108 Eh
Thermal correction to Energy 0.216612 Eh
Thermal correction to Enthalpy 0.217556 Eh
Thermal correction to Gibbs Free Energy 0.163622 Eh
Sum of electronic and zero-point Energies -627.079756 Eh
Sum of electronic and thermal Energies -627.067252 Eh
Sum of electronic and thermal Enthalpies -627.066308 Eh
Sum of electronic and thermal Free Energies -627.120242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9700 3.5595 -0.5048 4.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6426 -77.1216 -87.6417 4.3410 -1.1765 -0.0615

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