GENERAL INFO

Title: 000237593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4Cl2N2OS
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: -1695.08967497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2065 4.7336 0.0029 5.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1608 -84.4735 -87.2446 6.3351 -0.0009 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1695.08965155 Eh
Zero-point correction 0.088373 Eh
Thermal correction to Energy 0.098537 Eh
Thermal correction to Enthalpy 0.099481 Eh
Thermal correction to Gibbs Free Energy 0.049589 Eh
Sum of electronic and zero-point Energies -1695.001278 Eh
Sum of electronic and thermal Energies -1694.991114 Eh
Sum of electronic and thermal Enthalpies -1694.990170 Eh
Sum of electronic and thermal Free Energies -1695.040062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4230 -4.5779 0.1269 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7349 -85.7102 -87.2432 -5.2595 0.1488 -0.0479

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