GENERAL INFO

Title: 000214682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO2S
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: -1602.90175300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3480 1.3233 1.1297 3.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7794 -110.9595 -130.7152 1.5518 -4.2255 -0.2242

JOB |

Energies

Energy Value Units
SCF Done: -1602.90170454 Eh
Zero-point correction 0.228862 Eh
Thermal correction to Energy 0.245767 Eh
Thermal correction to Enthalpy 0.246711 Eh
Thermal correction to Gibbs Free Energy 0.181543 Eh
Sum of electronic and zero-point Energies -1602.672843 Eh
Sum of electronic and thermal Energies -1602.655938 Eh
Sum of electronic and thermal Enthalpies -1602.654994 Eh
Sum of electronic and thermal Free Energies -1602.720162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3821 -1.1664 -1.1985 3.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2154 -111.0379 -130.5043 -1.1600 4.7881 -0.2247

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