GENERAL INFO

Title: 000293846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClFN2O5S2
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: -2381.58649684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6201 3.7426 1.1111 10.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2864 -178.5528 -175.3528 -21.2497 -27.8404 -16.2822

JOB |

Energies

Energy Value Units
SCF Done: -2381.58647716 Eh
Zero-point correction 0.265808 Eh
Thermal correction to Energy 0.292260 Eh
Thermal correction to Enthalpy 0.293204 Eh
Thermal correction to Gibbs Free Energy 0.203398 Eh
Sum of electronic and zero-point Energies -2381.320670 Eh
Sum of electronic and thermal Energies -2381.294217 Eh
Sum of electronic and thermal Enthalpies -2381.293273 Eh
Sum of electronic and thermal Free Energies -2381.383079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7009 -2.2535 -2.9306 10.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0243 -186.7201 -168.2290 -31.9288 -11.8893 -14.9152

Report data Creative Commons License
This HTML file Creative Commons License