GENERAL INFO

Title: 000277181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN5
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: -1194.85848126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9464 4.6515 0.3174 4.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7305 -102.6951 -113.5602 -9.0701 -0.5569 0.1792

JOB |

Energies

Energy Value Units
SCF Done: -1194.85848819 Eh
Zero-point correction 0.183838 Eh
Thermal correction to Energy 0.197793 Eh
Thermal correction to Enthalpy 0.198737 Eh
Thermal correction to Gibbs Free Energy 0.140815 Eh
Sum of electronic and zero-point Energies -1194.674650 Eh
Sum of electronic and thermal Energies -1194.660696 Eh
Sum of electronic and thermal Enthalpies -1194.659751 Eh
Sum of electronic and thermal Free Energies -1194.717673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0387 -4.6425 0.0319 4.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4888 -103.0845 -113.5358 -11.1811 0.0779 0.1871

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