GENERAL INFO

Title: 000055585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 O 2 S 1
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: -1585.62673043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9991 -2.9417 -0.6787 3.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2848 -120.6995 -125.7975 -6.5385 9.5771 0.2647

JOB |

Energies

Energy Value Units
SCF Done: -1585.62673139 Eh
Zero-point correction 0.216947 Eh
Thermal correction to Energy 0.233473 Eh
Thermal correction to Enthalpy 0.234417 Eh
Thermal correction to Gibbs Free Energy 0.171971 Eh
Sum of electronic and zero-point Energies -1585.409784 Eh
Sum of electronic and thermal Energies -1585.393259 Eh
Sum of electronic and thermal Enthalpies -1585.392314 Eh
Sum of electronic and thermal Free Energies -1585.454760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0495 -2.8349 0.9853 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2357 -120.4263 -124.5481 6.5837 9.8403 -0.0030

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