GENERAL INFO

Title: 000170962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 1 O 3 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: -1201.57855320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6831 -0.7172 2.0688 2.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3586 -63.7833 -67.3701 11.4254 1.8739 1.4269

JOB |

Energies

Energy Value Units
SCF Done: -1201.57854966 Eh
Zero-point correction 0.104183 Eh
Thermal correction to Energy 0.114756 Eh
Thermal correction to Enthalpy 0.115700 Eh
Thermal correction to Gibbs Free Energy 0.065956 Eh
Sum of electronic and zero-point Energies -1201.474367 Eh
Sum of electronic and thermal Energies -1201.463794 Eh
Sum of electronic and thermal Enthalpies -1201.462850 Eh
Sum of electronic and thermal Free Energies -1201.512593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7065 0.7149 -2.0503 2.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8816 -64.0487 -66.9921 -11.4896 -2.5326 1.0980

Report data Creative Commons License
This HTML file Creative Commons License