GENERAL INFO

Title: 000091575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 3 O 2
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: -1083.50879048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3007 0.1456 0.0015 1.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7167 -87.3683 -89.5119 9.6001 -0.0061 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1083.50879463 Eh
Zero-point correction 0.155996 Eh
Thermal correction to Energy 0.169209 Eh
Thermal correction to Enthalpy 0.170153 Eh
Thermal correction to Gibbs Free Energy 0.114870 Eh
Sum of electronic and zero-point Energies -1083.352799 Eh
Sum of electronic and thermal Energies -1083.339585 Eh
Sum of electronic and thermal Enthalpies -1083.338641 Eh
Sum of electronic and thermal Free Energies -1083.393924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2986 -0.1644 0.0015 1.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5532 -87.6418 -89.5119 9.6632 0.0066 -0.0027

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