GENERAL INFO

Title: 000209623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 2 O 2 S 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: -2260.04546592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7349 -3.9291 -0.1542 4.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7814 -132.9698 -127.3834 2.4331 -6.3549 -14.3745

JOB |

Energies

Energy Value Units
SCF Done: -2260.04545531 Eh
Zero-point correction 0.145607 Eh
Thermal correction to Energy 0.163447 Eh
Thermal correction to Enthalpy 0.164391 Eh
Thermal correction to Gibbs Free Energy 0.096190 Eh
Sum of electronic and zero-point Energies -2259.899848 Eh
Sum of electronic and thermal Energies -2259.882008 Eh
Sum of electronic and thermal Enthalpies -2259.881064 Eh
Sum of electronic and thermal Free Energies -2259.949265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3797 4.1250 -0.5144 4.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4760 -131.2639 -131.6359 4.4560 7.0229 14.7234

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