GENERAL INFO

Title: 000298671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2N2O2S
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: -2038.90597378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.3867 -0.0299 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8516 -147.7468 -144.3956 -0.0036 0.0025 0.0276

JOB |

Energies

Energy Value Units
SCF Done: -2038.90597379 Eh
Zero-point correction 0.177890 Eh
Thermal correction to Energy 0.195507 Eh
Thermal correction to Enthalpy 0.196452 Eh
Thermal correction to Gibbs Free Energy 0.132446 Eh
Sum of electronic and zero-point Energies -2038.728084 Eh
Sum of electronic and thermal Energies -2038.710466 Eh
Sum of electronic and thermal Enthalpies -2038.709522 Eh
Sum of electronic and thermal Free Energies -2038.773528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3867 -0.0318 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8516 -148.7241 -144.3956 0.0000 0.0000 -0.0335

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