GENERAL INFO

Title: 000094028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 N 2 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: -1579.46584767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3035 0.5216 -0.5704 9.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9383 -109.7404 -127.3943 3.4310 -2.8448 -1.5319

JOB |

Energies

Energy Value Units
SCF Done: -1579.46578374 Eh
Zero-point correction 0.184324 Eh
Thermal correction to Energy 0.201004 Eh
Thermal correction to Enthalpy 0.201948 Eh
Thermal correction to Gibbs Free Energy 0.136403 Eh
Sum of electronic and zero-point Energies -1579.281460 Eh
Sum of electronic and thermal Energies -1579.264780 Eh
Sum of electronic and thermal Enthalpies -1579.263835 Eh
Sum of electronic and thermal Free Energies -1579.329381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3194 0.5512 -0.0986 9.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7488 -109.6497 -127.2095 2.8593 -0.9804 1.4030

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