GENERAL INFO

Title: 000287465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H35BrS
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: -1231.42944649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3692 -2.2338 -0.2835 3.2685

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7930 -162.2331 -163.4615 -2.3835 2.7240 3.6716

JOB |

Energies

Energy Value Units
SCF Done: -1231.42930987 Eh
Zero-point correction 0.508585 Eh
Thermal correction to Energy 0.535820 Eh
Thermal correction to Enthalpy 0.536764 Eh
Thermal correction to Gibbs Free Energy 0.445381 Eh
Sum of electronic and zero-point Energies -1230.920725 Eh
Sum of electronic and thermal Energies -1230.893490 Eh
Sum of electronic and thermal Enthalpies -1230.892546 Eh
Sum of electronic and thermal Free Energies -1230.983929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9859 1.1119 0.7250 3.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8528 -161.1230 -162.0310 0.8888 -3.5747 2.7218

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