GENERAL INFO

Title: 000285229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N2O2S
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: -2040.06249018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3510 -3.1222 -3.2796 4.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2791 -145.0511 -126.8701 10.5394 4.9143 -5.3535

JOB |

Energies

Energy Value Units
SCF Done: -2040.06251387 Eh
Zero-point correction 0.196415 Eh
Thermal correction to Energy 0.215264 Eh
Thermal correction to Enthalpy 0.216209 Eh
Thermal correction to Gibbs Free Energy 0.146776 Eh
Sum of electronic and zero-point Energies -2039.866099 Eh
Sum of electronic and thermal Energies -2039.847249 Eh
Sum of electronic and thermal Enthalpies -2039.846305 Eh
Sum of electronic and thermal Free Energies -2039.915738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9728 -2.1085 -3.7401 4.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8423 -133.0425 -137.0910 11.3204 7.9433 -10.7392

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