GENERAL INFO

Title: 000248655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150427
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: -857.165515956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5206 2.4164 0.0529 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1143 -70.5050 -67.3343 -4.6539 -0.1295 -0.0990

JOB |

Energies

Energy Value Units
SCF Done: -857.165567471 Eh
Zero-point correction 0.136487 Eh
Thermal correction to Energy 0.146844 Eh
Thermal correction to Enthalpy 0.147788 Eh
Thermal correction to Gibbs Free Energy 0.099479 Eh
Sum of electronic and zero-point Energies -857.029080 Eh
Sum of electronic and thermal Energies -857.018723 Eh
Sum of electronic and thermal Enthalpies -857.017779 Eh
Sum of electronic and thermal Free Energies -857.066088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0206 1.4248 0.0036 2.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4201 -56.7805 -67.3325 9.4793 -0.0139 -0.0166

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