GENERAL INFO

Title: 000205481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4ClNS
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: -1067.22797925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0460 -2.4781 0.6793 2.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5405 -55.5975 -56.0905 0.8317 0.6044 -0.3152

JOB |

Energies

Energy Value Units
SCF Done: -1067.22799538 Eh
Zero-point correction 0.072193 Eh
Thermal correction to Energy 0.078972 Eh
Thermal correction to Enthalpy 0.079917 Eh
Thermal correction to Gibbs Free Energy 0.038732 Eh
Sum of electronic and zero-point Energies -1067.155803 Eh
Sum of electronic and thermal Energies -1067.149023 Eh
Sum of electronic and thermal Enthalpies -1067.148079 Eh
Sum of electronic and thermal Free Energies -1067.189264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6289 -2.4858 0.1746 2.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6397 -56.5616 -56.4137 1.2004 0.5721 -0.1212

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