GENERAL INFO

Title: 000146148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -1009.09467003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1459 2.5064 1.6647 3.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7595 -67.8371 -70.0702 1.1347 -0.1005 -3.1974

JOB |

Energies

Energy Value Units
SCF Done: -1009.09464572 Eh
Zero-point correction 0.113294 Eh
Thermal correction to Energy 0.125404 Eh
Thermal correction to Enthalpy 0.126348 Eh
Thermal correction to Gibbs Free Energy 0.072939 Eh
Sum of electronic and zero-point Energies -1008.981352 Eh
Sum of electronic and thermal Energies -1008.969242 Eh
Sum of electronic and thermal Enthalpies -1008.968298 Eh
Sum of electronic and thermal Free Energies -1009.021707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1193 -2.9201 0.7654 3.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8283 -69.1772 -67.7347 0.9124 0.5554 2.8784

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