GENERAL INFO

Title: 000107992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 N 4
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: -989.703259622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1932 -0.9650 0.2240 5.2868

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8919 -86.6940 -84.6693 0.5928 -4.2239 0.6539

JOB |

Energies

Energy Value Units
SCF Done: -989.703247092 Eh
Zero-point correction 0.189883 Eh
Thermal correction to Energy 0.201398 Eh
Thermal correction to Enthalpy 0.202342 Eh
Thermal correction to Gibbs Free Energy 0.151036 Eh
Sum of electronic and zero-point Energies -989.513364 Eh
Sum of electronic and thermal Energies -989.501849 Eh
Sum of electronic and thermal Enthalpies -989.500905 Eh
Sum of electronic and thermal Free Energies -989.552211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2502 0.1851 -0.5907 5.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4324 -86.3590 -84.5169 -0.3640 4.0490 1.4047

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