GENERAL INFO

Title: 000278395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177000
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: -987.368934662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8922 1.9450 0.1027 6.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0035 -71.0439 -83.7420 7.2573 0.0525 -0.2835

JOB |

Energies

Energy Value Units
SCF Done: -987.368934340 Eh
Zero-point correction 0.143624 Eh
Thermal correction to Energy 0.154571 Eh
Thermal correction to Enthalpy 0.155515 Eh
Thermal correction to Gibbs Free Energy 0.106396 Eh
Sum of electronic and zero-point Energies -987.225310 Eh
Sum of electronic and thermal Energies -987.214364 Eh
Sum of electronic and thermal Enthalpies -987.213420 Eh
Sum of electronic and thermal Free Energies -987.262539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0088 1.5492 -0.0005 6.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3299 -70.0904 -83.7422 -5.7107 -0.0020 -0.0014

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