GENERAL INFO

Title: 000254090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3ClN6
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: -942.018946861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2936 -2.3551 0.0002 6.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4949 -65.1100 -70.1319 3.9070 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -942.018945322 Eh
Zero-point correction 0.085520 Eh
Thermal correction to Energy 0.093906 Eh
Thermal correction to Enthalpy 0.094850 Eh
Thermal correction to Gibbs Free Energy 0.051712 Eh
Sum of electronic and zero-point Energies -941.933426 Eh
Sum of electronic and thermal Energies -941.925040 Eh
Sum of electronic and thermal Enthalpies -941.924095 Eh
Sum of electronic and thermal Free Energies -941.967233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2809 2.3887 0.0002 6.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8741 -65.2130 -70.1319 2.6200 0.0001 0.0004

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