GENERAL INFO

Title: 000017922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -964.855385315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7764 -0.0002 -0.0001 0.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8186 -69.3134 -61.8445 -0.0002 -0.0017 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -964.855385316 Eh
Zero-point correction 0.067279 Eh
Thermal correction to Energy 0.075695 Eh
Thermal correction to Enthalpy 0.076639 Eh
Thermal correction to Gibbs Free Energy 0.033126 Eh
Sum of electronic and zero-point Energies -964.788106 Eh
Sum of electronic and thermal Energies -964.779690 Eh
Sum of electronic and thermal Enthalpies -964.778746 Eh
Sum of electronic and thermal Free Energies -964.822259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7764 -0.0001 -0.0001 0.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3363 -69.3134 -61.8445 0.0000 -0.0017 0.0033

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