GENERAL INFO

Title: 000084358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -971.008942963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8182 2.2014 0.0337 2.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8923 -63.6557 -69.2757 4.3746 5.8628 1.7040

JOB |

Energies

Energy Value Units
SCF Done: -971.008930412 Eh
Zero-point correction 0.107422 Eh
Thermal correction to Energy 0.118539 Eh
Thermal correction to Enthalpy 0.119483 Eh
Thermal correction to Gibbs Free Energy 0.069192 Eh
Sum of electronic and zero-point Energies -970.901509 Eh
Sum of electronic and thermal Energies -970.890392 Eh
Sum of electronic and thermal Enthalpies -970.889447 Eh
Sum of electronic and thermal Free Energies -970.939739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8198 0.3460 2.1736 2.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0480 -67.7685 -64.6796 -6.9654 -3.0246 2.6467

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