GENERAL INFO

Title: 000284370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClS
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: -1397.28085815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0631 -0.2445 -0.0522 2.0782

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7974 -104.2580 -108.9092 4.1597 9.4886 0.3133

JOB |

Energies

Energy Value Units
SCF Done: -1397.28087183 Eh
Zero-point correction 0.202013 Eh
Thermal correction to Energy 0.216522 Eh
Thermal correction to Enthalpy 0.217467 Eh
Thermal correction to Gibbs Free Energy 0.157423 Eh
Sum of electronic and zero-point Energies -1397.078859 Eh
Sum of electronic and thermal Energies -1397.064349 Eh
Sum of electronic and thermal Enthalpies -1397.063405 Eh
Sum of electronic and thermal Free Energies -1397.123449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0578 -0.2649 0.1204 2.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8610 -105.1700 -107.8266 8.9552 5.4307 -2.0784

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