GENERAL INFO

Title: 000003702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 N 3 O 3 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: -1865.71083615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1442 -0.5482 -0.1565 0.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9619 -149.7827 -163.4229 -1.2078 -24.3829 -15.3444

JOB |

Energies

Energy Value Units
SCF Done: -1865.71082161 Eh
Zero-point correction 0.294494 Eh
Thermal correction to Energy 0.318003 Eh
Thermal correction to Enthalpy 0.318947 Eh
Thermal correction to Gibbs Free Energy 0.239358 Eh
Sum of electronic and zero-point Energies -1865.416327 Eh
Sum of electronic and thermal Energies -1865.392818 Eh
Sum of electronic and thermal Enthalpies -1865.391874 Eh
Sum of electronic and thermal Free Energies -1865.471464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1144 -0.5567 -0.1513 0.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3253 -149.6935 -164.1752 -1.4205 -24.7345 -13.9441

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