GENERAL INFO

Title: 000021527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -894.024558681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8925 3.4216 0.0005 5.9702

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7537 -60.7976 -75.2755 13.0490 0.0032 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -894.024572140 Eh
Zero-point correction 0.122400 Eh
Thermal correction to Energy 0.131719 Eh
Thermal correction to Enthalpy 0.132663 Eh
Thermal correction to Gibbs Free Energy 0.087740 Eh
Sum of electronic and zero-point Energies -893.902173 Eh
Sum of electronic and thermal Energies -893.892853 Eh
Sum of electronic and thermal Enthalpies -893.891909 Eh
Sum of electronic and thermal Free Energies -893.936832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7447 -3.6237 -0.0005 5.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3834 -60.5627 -75.2758 -13.7649 -0.0033 0.0007

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