GENERAL INFO

Title: 000283321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25BrO2S2
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: -1659.55262855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9673 -1.1058 0.7541 1.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4363 -172.7534 -168.3101 1.2227 -0.4825 5.8567

JOB |

Energies

Energy Value Units
SCF Done: -1659.55250669 Eh
Zero-point correction 0.387487 Eh
Thermal correction to Energy 0.414046 Eh
Thermal correction to Enthalpy 0.414990 Eh
Thermal correction to Gibbs Free Energy 0.322718 Eh
Sum of electronic and zero-point Energies -1659.165020 Eh
Sum of electronic and thermal Energies -1659.138461 Eh
Sum of electronic and thermal Enthalpies -1659.137517 Eh
Sum of electronic and thermal Free Energies -1659.229789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9721 -1.3348 -0.0346 1.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7608 -176.8277 -164.2890 3.0056 0.1186 -0.5258

Report data Creative Commons License
This HTML file Creative Commons License