GENERAL INFO

Title: 000059280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 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: -1507.88285899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0104 1.6173 -0.3445 4.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9685 -114.9212 -124.9294 11.6953 -0.9014 -1.8929

JOB |

Energies

Energy Value Units
SCF Done: -1507.88281299 Eh
Zero-point correction 0.238005 Eh
Thermal correction to Energy 0.253898 Eh
Thermal correction to Enthalpy 0.254842 Eh
Thermal correction to Gibbs Free Energy 0.192954 Eh
Sum of electronic and zero-point Energies -1507.644808 Eh
Sum of electronic and thermal Energies -1507.628915 Eh
Sum of electronic and thermal Enthalpies -1507.627971 Eh
Sum of electronic and thermal Free Energies -1507.689859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1779 1.1431 -0.2476 4.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5644 -111.3624 -125.1487 13.1771 1.4516 -0.4442

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