GENERAL INFO

Title: 000188443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 1 N 1 O 1 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: -1256.59480906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6696 2.9957 0.0000 3.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6143 -66.1752 -80.0127 -2.8385 0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1256.59481004 Eh
Zero-point correction 0.095510 Eh
Thermal correction to Energy 0.104479 Eh
Thermal correction to Enthalpy 0.105423 Eh
Thermal correction to Gibbs Free Energy 0.060643 Eh
Sum of electronic and zero-point Energies -1256.499300 Eh
Sum of electronic and thermal Energies -1256.490332 Eh
Sum of electronic and thermal Enthalpies -1256.489387 Eh
Sum of electronic and thermal Free Energies -1256.534167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6311 3.0168 0.0000 3.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2772 -64.9982 -80.0128 -3.5722 0.0007 0.0005

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