GENERAL INFO

Title: 000084433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Cl 1 N 2 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: -986.704884247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0973 1.1696 -0.0092 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8345 -62.8869 -68.3550 -3.3374 0.0203 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -986.704918332 Eh
Zero-point correction 0.082005 Eh
Thermal correction to Energy 0.091051 Eh
Thermal correction to Enthalpy 0.091995 Eh
Thermal correction to Gibbs Free Energy 0.046778 Eh
Sum of electronic and zero-point Energies -986.622913 Eh
Sum of electronic and thermal Energies -986.613867 Eh
Sum of electronic and thermal Enthalpies -986.612923 Eh
Sum of electronic and thermal Free Energies -986.658140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9041 1.3248 0.0092 1.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5653 -64.2070 -68.3556 8.2686 0.0222 -0.0028

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