GENERAL INFO

Title: 000290488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21ClOS
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: -1706.67069629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2337 0.5098 0.9361 1.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2232 -136.9998 -153.0702 -18.0911 8.8825 0.3006

JOB |

Energies

Energy Value Units
SCF Done: -1706.67070118 Eh
Zero-point correction 0.348277 Eh
Thermal correction to Energy 0.372332 Eh
Thermal correction to Enthalpy 0.373276 Eh
Thermal correction to Gibbs Free Energy 0.288792 Eh
Sum of electronic and zero-point Energies -1706.322424 Eh
Sum of electronic and thermal Energies -1706.298369 Eh
Sum of electronic and thermal Enthalpies -1706.297425 Eh
Sum of electronic and thermal Free Energies -1706.381909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2647 -0.4856 -0.9075 1.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9600 -137.0602 -153.6639 18.1890 -8.9417 1.3018

Report data Creative Commons License
This HTML file Creative Commons License