GENERAL INFO

Title: 000246967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClN4
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: -987.294107350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2785 -0.4591 -0.4332 6.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6075 -85.0251 -80.6940 -4.8286 0.4774 -0.5467

JOB |

Energies

Energy Value Units
SCF Done: -987.294133090 Eh
Zero-point correction 0.143556 Eh
Thermal correction to Energy 0.154000 Eh
Thermal correction to Enthalpy 0.154945 Eh
Thermal correction to Gibbs Free Energy 0.105876 Eh
Sum of electronic and zero-point Energies -987.150577 Eh
Sum of electronic and thermal Energies -987.140133 Eh
Sum of electronic and thermal Enthalpies -987.139189 Eh
Sum of electronic and thermal Free Energies -987.188257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3003 -0.0417 -0.3419 6.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9296 -84.2573 -80.6457 -4.5683 -0.9949 0.3336

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