GENERAL INFO

Title: 000278975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175724
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: -2040.07797457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7056 6.4876 -3.6897 7.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7850 -121.3556 -139.0506 -3.9267 2.6606 5.9149

JOB |

Energies

Energy Value Units
SCF Done: -2040.07795642 Eh
Zero-point correction 0.197128 Eh
Thermal correction to Energy 0.216159 Eh
Thermal correction to Enthalpy 0.217103 Eh
Thermal correction to Gibbs Free Energy 0.146133 Eh
Sum of electronic and zero-point Energies -2039.880828 Eh
Sum of electronic and thermal Energies -2039.861798 Eh
Sum of electronic and thermal Enthalpies -2039.860854 Eh
Sum of electronic and thermal Free Energies -2039.931824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0553 -5.7266 -3.7141 7.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5511 -123.4394 -138.2123 -10.7352 -4.1277 -6.4224

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