GENERAL INFO

Title: 000056165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -968.087410592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6993 3.2913 -0.0070 6.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5988 -72.7091 -68.7986 -9.3489 -0.0208 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -968.087437917 Eh
Zero-point correction 0.116272 Eh
Thermal correction to Energy 0.127046 Eh
Thermal correction to Enthalpy 0.127990 Eh
Thermal correction to Gibbs Free Energy 0.078960 Eh
Sum of electronic and zero-point Energies -967.971165 Eh
Sum of electronic and thermal Energies -967.960392 Eh
Sum of electronic and thermal Enthalpies -967.959448 Eh
Sum of electronic and thermal Free Energies -968.008478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5771 -0.2465 0.0067 6.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1102 -81.7359 -68.7982 5.7445 -0.0109 0.0127

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