GENERAL INFO

Title: 000221212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129832
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: -2040.07549438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7234 7.8180 -0.4988 9.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6001 -141.5542 -127.9378 -22.5998 -1.0399 7.8878

JOB |

Energies

Energy Value Units
SCF Done: -2040.07547526 Eh
Zero-point correction 0.197799 Eh
Thermal correction to Energy 0.216531 Eh
Thermal correction to Enthalpy 0.217475 Eh
Thermal correction to Gibbs Free Energy 0.148344 Eh
Sum of electronic and zero-point Energies -2039.877676 Eh
Sum of electronic and thermal Energies -2039.858944 Eh
Sum of electronic and thermal Enthalpies -2039.858000 Eh
Sum of electronic and thermal Free Energies -2039.927131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6235 8.3502 0.9104 9.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3749 -137.0952 -125.6092 -27.2962 -4.7367 5.5299

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