GENERAL INFO

Title: 000026202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 2 N 3 S 1
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: -1635.97477809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5424 0.4983 0.0018 3.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8101 -85.7903 -77.4897 -1.7798 -0.0065 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1635.97477651 Eh
Zero-point correction 0.071235 Eh
Thermal correction to Energy 0.081257 Eh
Thermal correction to Enthalpy 0.082201 Eh
Thermal correction to Gibbs Free Energy 0.034070 Eh
Sum of electronic and zero-point Energies -1635.903542 Eh
Sum of electronic and thermal Energies -1635.893519 Eh
Sum of electronic and thermal Enthalpies -1635.892575 Eh
Sum of electronic and thermal Free Energies -1635.940706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5569 0.3795 0.0010 3.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2177 -85.9133 -77.4897 -1.2458 -0.0048 -0.0005

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