GENERAL INFO

Title: 000283318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17BrO2S2
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: -1502.54944660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2243 0.4219 1.0914 1.1914

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3133 -137.7066 -142.2550 -5.7734 -11.2622 1.2763

JOB |

Energies

Energy Value Units
SCF Done: -1502.54937216 Eh
Zero-point correction 0.276073 Eh
Thermal correction to Energy 0.297630 Eh
Thermal correction to Enthalpy 0.298574 Eh
Thermal correction to Gibbs Free Energy 0.219797 Eh
Sum of electronic and zero-point Energies -1502.273299 Eh
Sum of electronic and thermal Energies -1502.251743 Eh
Sum of electronic and thermal Enthalpies -1502.250798 Eh
Sum of electronic and thermal Free Energies -1502.329575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4530 -1.0989 0.0786 1.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8033 -144.9055 -139.2068 10.1512 0.2837 0.6000

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