GENERAL INFO

Title: 000259640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19BrO4S
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: -1560.35566781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5019 1.6721 1.1231 4.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0476 -156.6970 -192.5686 -8.1628 2.2080 4.9621

JOB |

Energies

Energy Value Units
SCF Done: -1560.35566086 Eh
Zero-point correction 0.349393 Eh
Thermal correction to Energy 0.376874 Eh
Thermal correction to Enthalpy 0.377818 Eh
Thermal correction to Gibbs Free Energy 0.285645 Eh
Sum of electronic and zero-point Energies -1560.006268 Eh
Sum of electronic and thermal Energies -1559.978787 Eh
Sum of electronic and thermal Enthalpies -1559.977843 Eh
Sum of electronic and thermal Free Energies -1560.070016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8968 -0.3264 -1.0128 4.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3688 -154.2000 -192.8471 -2.9613 -2.9324 -1.0460

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