GENERAL INFO

Title: 000253491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155728
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: -987.304623608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0932 0.9597 0.3342 6.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9283 -87.3900 -80.2138 -5.9213 -0.3424 -1.3779

JOB |

Energies

Energy Value Units
SCF Done: -987.304600219 Eh
Zero-point correction 0.142579 Eh
Thermal correction to Energy 0.153604 Eh
Thermal correction to Enthalpy 0.154548 Eh
Thermal correction to Gibbs Free Energy 0.103957 Eh
Sum of electronic and zero-point Energies -987.162021 Eh
Sum of electronic and thermal Energies -987.150996 Eh
Sum of electronic and thermal Enthalpies -987.150052 Eh
Sum of electronic and thermal Free Energies -987.200643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1288 0.6199 -0.4636 6.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7474 -86.7188 -79.8937 5.2030 0.7696 0.1408

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