GENERAL INFO

Title: 000283181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClNS
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: -1337.22245919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3447 -0.3284 0.9385 3.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2889 -91.1556 -101.1641 8.0521 2.7916 0.6168

JOB |

Energies

Energy Value Units
SCF Done: -1337.22249412 Eh
Zero-point correction 0.182265 Eh
Thermal correction to Energy 0.194084 Eh
Thermal correction to Enthalpy 0.195028 Eh
Thermal correction to Gibbs Free Energy 0.144004 Eh
Sum of electronic and zero-point Energies -1337.040229 Eh
Sum of electronic and thermal Energies -1337.028410 Eh
Sum of electronic and thermal Enthalpies -1337.027466 Eh
Sum of electronic and thermal Free Energies -1337.078490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3684 -0.1366 0.8988 3.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3109 -88.8469 -101.2300 8.3384 -2.7449 -1.0486

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