GENERAL INFO

Title: 000205584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8ClN3
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: -857.164649669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0953 4.3160 0.0857 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5815 -65.4550 -67.3085 -6.2034 -0.1785 0.1916

JOB |

Energies

Energy Value Units
SCF Done: -857.164614902 Eh
Zero-point correction 0.136389 Eh
Thermal correction to Energy 0.146741 Eh
Thermal correction to Enthalpy 0.147686 Eh
Thermal correction to Gibbs Free Energy 0.100144 Eh
Sum of electronic and zero-point Energies -857.028226 Eh
Sum of electronic and thermal Energies -857.017873 Eh
Sum of electronic and thermal Enthalpies -857.016929 Eh
Sum of electronic and thermal Free Energies -857.064471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7753 4.7354 0.0186 4.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5817 -55.9143 -67.3142 -4.3001 0.0428 -0.0102

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