GENERAL INFO

Title: 000012733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 1 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: -1015.55236025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7417 3.3981 0.3417 3.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1015 -51.8846 -52.2139 4.7420 -1.5530 0.0248

JOB |

Energies

Energy Value Units
SCF Done: -1015.55235161 Eh
Zero-point correction 0.122368 Eh
Thermal correction to Energy 0.130918 Eh
Thermal correction to Enthalpy 0.131862 Eh
Thermal correction to Gibbs Free Energy 0.087129 Eh
Sum of electronic and zero-point Energies -1015.429983 Eh
Sum of electronic and thermal Energies -1015.421434 Eh
Sum of electronic and thermal Enthalpies -1015.420490 Eh
Sum of electronic and thermal Free Energies -1015.465223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9504 3.2985 0.1128 3.8337

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4490 -50.2794 -52.1814 3.1968 -1.9277 -0.1267

Report data Creative Commons License
This HTML file Creative Commons License