GENERAL INFO

Title: 000239785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3S
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: -1677.80818588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0244 -4.2225 0.3266 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4346 -133.8949 -129.7900 2.5376 0.1683 0.2941

JOB |

Energies

Energy Value Units
SCF Done: -1677.80819210 Eh
Zero-point correction 0.226207 Eh
Thermal correction to Energy 0.246056 Eh
Thermal correction to Enthalpy 0.247000 Eh
Thermal correction to Gibbs Free Energy 0.173573 Eh
Sum of electronic and zero-point Energies -1677.581985 Eh
Sum of electronic and thermal Energies -1677.562136 Eh
Sum of electronic and thermal Enthalpies -1677.561192 Eh
Sum of electronic and thermal Free Energies -1677.634619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1343 -4.2069 -0.0296 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6633 -133.5878 -129.7749 -5.1634 0.1448 -0.1583

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