GENERAL INFO

Title: 000230695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO5S
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: -1828.04542006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6661 -5.0625 4.9329 7.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5026 -137.1995 -153.0408 -6.4135 -9.4804 -7.5924

JOB |

Energies

Energy Value Units
SCF Done: -1828.04536783 Eh
Zero-point correction 0.234261 Eh
Thermal correction to Energy 0.256163 Eh
Thermal correction to Enthalpy 0.257107 Eh
Thermal correction to Gibbs Free Energy 0.181187 Eh
Sum of electronic and zero-point Energies -1827.811107 Eh
Sum of electronic and thermal Energies -1827.789205 Eh
Sum of electronic and thermal Enthalpies -1827.788261 Eh
Sum of electronic and thermal Free Energies -1827.864181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0066 5.3305 -4.8280 7.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3532 -138.2089 -153.1568 3.3129 11.1479 -7.6790

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