GENERAL INFO

Title: 000289121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183632
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: -1337.24853656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7277 4.3325 0.8218 5.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0661 -85.4013 -100.1792 2.9821 3.6709 -1.4173

JOB |

Energies

Energy Value Units
SCF Done: -1337.24852510 Eh
Zero-point correction 0.182583 Eh
Thermal correction to Energy 0.194453 Eh
Thermal correction to Enthalpy 0.195397 Eh
Thermal correction to Gibbs Free Energy 0.144012 Eh
Sum of electronic and zero-point Energies -1337.065942 Eh
Sum of electronic and thermal Energies -1337.054072 Eh
Sum of electronic and thermal Enthalpies -1337.053128 Eh
Sum of electronic and thermal Free Energies -1337.104513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8382 4.2654 0.7975 5.1851

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8582 -83.4893 -100.0047 4.3704 3.5878 -1.4376

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