GENERAL INFO

Title: 000291322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClOS
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: -1433.20139521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2161 -5.1695 -1.6457 6.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2164 -111.2171 -103.2089 -8.8524 -2.3469 -2.6902

JOB |

Energies

Energy Value Units
SCF Done: -1433.20136463 Eh
Zero-point correction 0.178696 Eh
Thermal correction to Energy 0.192801 Eh
Thermal correction to Enthalpy 0.193745 Eh
Thermal correction to Gibbs Free Energy 0.134773 Eh
Sum of electronic and zero-point Energies -1433.022669 Eh
Sum of electronic and thermal Energies -1433.008563 Eh
Sum of electronic and thermal Enthalpies -1433.007619 Eh
Sum of electronic and thermal Free Energies -1433.066591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9763 4.7375 -0.0034 6.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6499 -107.3798 -102.4055 -7.1542 -0.0159 0.0441

Report data Creative Commons License
This HTML file Creative Commons License