GENERAL INFO

Title: 000056274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 3 O 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: -1234.78249190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8256 -2.2175 1.5025 3.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4179 -105.0284 -98.1813 11.0494 -14.1958 2.4183

JOB |

Energies

Energy Value Units
SCF Done: -1234.78249817 Eh
Zero-point correction 0.172551 Eh
Thermal correction to Energy 0.187720 Eh
Thermal correction to Enthalpy 0.188664 Eh
Thermal correction to Gibbs Free Energy 0.126477 Eh
Sum of electronic and zero-point Energies -1234.609947 Eh
Sum of electronic and thermal Energies -1234.594778 Eh
Sum of electronic and thermal Enthalpies -1234.593834 Eh
Sum of electronic and thermal Free Energies -1234.656021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8216 -1.1906 2.4022 3.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0299 -101.0349 -102.8028 2.5708 -18.5311 3.7941

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