GENERAL INFO

Title: 000027426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 3
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: -857.142426886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0084 -0.0002 -1.6148 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2880 -62.4289 -64.2581 -0.0004 -4.3059 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -857.142438736 Eh
Zero-point correction 0.135191 Eh
Thermal correction to Energy 0.144926 Eh
Thermal correction to Enthalpy 0.145870 Eh
Thermal correction to Gibbs Free Energy 0.097425 Eh
Sum of electronic and zero-point Energies -857.007248 Eh
Sum of electronic and thermal Energies -856.997513 Eh
Sum of electronic and thermal Enthalpies -856.996569 Eh
Sum of electronic and thermal Free Energies -857.045014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1160 0.0002 1.4709 2.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2697 -62.4288 -63.4417 0.0004 3.1163 0.0001

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