GENERAL INFO

Title: 000149115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84295
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: -627.320031306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0594 4.4363 -0.0024 4.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8201 -75.5461 -94.0962 13.7322 -0.0144 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -627.320015136 Eh
Zero-point correction 0.205568 Eh
Thermal correction to Energy 0.217145 Eh
Thermal correction to Enthalpy 0.218089 Eh
Thermal correction to Gibbs Free Energy 0.168454 Eh
Sum of electronic and zero-point Energies -627.114447 Eh
Sum of electronic and thermal Energies -627.102870 Eh
Sum of electronic and thermal Enthalpies -627.101926 Eh
Sum of electronic and thermal Free Energies -627.151561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2322 -4.3518 -0.0024 4.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1337 -77.3532 -94.0966 12.8633 0.0148 0.0054

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