GENERAL INFO

Title: 000085628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54118
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: -894.001612164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8056 1.1694 0.0002 2.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9274 -54.0034 -75.3390 6.3724 0.0011 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -894.001616033 Eh
Zero-point correction 0.122131 Eh
Thermal correction to Energy 0.131550 Eh
Thermal correction to Enthalpy 0.132495 Eh
Thermal correction to Gibbs Free Energy 0.087486 Eh
Sum of electronic and zero-point Energies -893.879485 Eh
Sum of electronic and thermal Energies -893.870066 Eh
Sum of electronic and thermal Enthalpies -893.869121 Eh
Sum of electronic and thermal Free Energies -893.914130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8690 1.0650 -0.0002 2.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6785 -54.8200 -75.3387 -7.9084 0.0010 0.0001

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