GENERAL INFO

Title: 000066824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 1 O 2 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: -1294.67349191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3532 0.0014 -2.9291 3.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9410 -74.5967 -81.6379 -0.0063 12.7471 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1294.67350076 Eh
Zero-point correction 0.111341 Eh
Thermal correction to Energy 0.122821 Eh
Thermal correction to Enthalpy 0.123765 Eh
Thermal correction to Gibbs Free Energy 0.072683 Eh
Sum of electronic and zero-point Energies -1294.562160 Eh
Sum of electronic and thermal Energies -1294.550680 Eh
Sum of electronic and thermal Enthalpies -1294.549735 Eh
Sum of electronic and thermal Free Energies -1294.600818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2662 0.0000 2.9675 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4618 -74.5967 -82.6018 -0.0002 13.1592 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License