GENERAL INFO

Title: 000280442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4Cl2N2O6S
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: -2146.67588565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3980 -2.5748 -2.7942 4.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6524 -127.5057 -126.8639 -12.3985 14.1522 2.4579

JOB |

Energies

Energy Value Units
SCF Done: -2146.67588877 Eh
Zero-point correction 0.115358 Eh
Thermal correction to Energy 0.134118 Eh
Thermal correction to Enthalpy 0.135063 Eh
Thermal correction to Gibbs Free Energy 0.066040 Eh
Sum of electronic and zero-point Energies -2146.560531 Eh
Sum of electronic and thermal Energies -2146.541770 Eh
Sum of electronic and thermal Enthalpies -2146.540826 Eh
Sum of electronic and thermal Free Energies -2146.609849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6916 2.4141 2.7758 4.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5312 -124.3924 -127.4231 12.3191 -14.0417 0.9667

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