GENERAL INFO

Title: 000093672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 1 O 1 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: -1471.26337700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0685 4.6722 0.9630 4.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4954 -114.1097 -117.1914 3.9600 -0.8557 -2.3872

JOB |

Energies

Energy Value Units
SCF Done: -1471.26336398 Eh
Zero-point correction 0.185094 Eh
Thermal correction to Energy 0.199303 Eh
Thermal correction to Enthalpy 0.200247 Eh
Thermal correction to Gibbs Free Energy 0.143242 Eh
Sum of electronic and zero-point Energies -1471.078270 Eh
Sum of electronic and thermal Energies -1471.064061 Eh
Sum of electronic and thermal Enthalpies -1471.063117 Eh
Sum of electronic and thermal Free Energies -1471.120122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8082 4.5810 -1.0605 4.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2179 -111.6026 -117.2627 -7.2988 -0.9252 2.4624

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