GENERAL INFO

Title: 000233014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16ClNO3S
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: -1908.56838447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0410 -1.4980 -3.9364 4.2120

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6068 -164.2186 -163.0776 4.1633 -1.1403 -14.1264

JOB |

Energies

Energy Value Units
SCF Done: -1908.56848629 Eh
Zero-point correction 0.308391 Eh
Thermal correction to Energy 0.331366 Eh
Thermal correction to Enthalpy 0.332310 Eh
Thermal correction to Gibbs Free Energy 0.254997 Eh
Sum of electronic and zero-point Energies -1908.260095 Eh
Sum of electronic and thermal Energies -1908.237121 Eh
Sum of electronic and thermal Enthalpies -1908.236176 Eh
Sum of electronic and thermal Free Energies -1908.313489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1859 1.3318 3.9918 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4280 -161.8450 -164.0226 -4.5519 0.8154 -13.6267

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