GENERAL INFO

Title: 000157863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 N 1 O 4
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: -931.692043794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3695 0.8247 1.9270 3.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8375 -62.9836 -58.7793 8.9717 -0.1721 -1.8653

JOB |

Energies

Energy Value Units
SCF Done: -931.692003400 Eh
Zero-point correction 0.079209 Eh
Thermal correction to Energy 0.089109 Eh
Thermal correction to Enthalpy 0.090053 Eh
Thermal correction to Gibbs Free Energy 0.041467 Eh
Sum of electronic and zero-point Energies -931.612794 Eh
Sum of electronic and thermal Energies -931.602894 Eh
Sum of electronic and thermal Enthalpies -931.601950 Eh
Sum of electronic and thermal Free Energies -931.650536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2829 -0.3825 -2.1963 3.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6092 -66.7587 -59.3581 -5.8601 1.0301 1.7593

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