GENERAL INFO

Title: 000056381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36510
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: -989.700279770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8046 -0.0812 -1.2128 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6648 -84.1687 -82.7768 -7.0828 13.7146 -3.2648

JOB |

Energies

Energy Value Units
SCF Done: -989.700253919 Eh
Zero-point correction 0.187919 Eh
Thermal correction to Energy 0.201258 Eh
Thermal correction to Enthalpy 0.202202 Eh
Thermal correction to Gibbs Free Energy 0.146783 Eh
Sum of electronic and zero-point Energies -989.512334 Eh
Sum of electronic and thermal Energies -989.498996 Eh
Sum of electronic and thermal Enthalpies -989.498052 Eh
Sum of electronic and thermal Free Energies -989.553471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6416 -1.2255 -0.7331 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2929 -74.8170 -87.2905 -15.3083 -2.3394 -0.6746

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