GENERAL INFO

Title: 000299189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23BrO4S
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: -1486.60700823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1098 -1.6557 -4.0222 5.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1949 -159.2065 -185.1522 1.6064 1.2263 -2.7030

JOB |

Energies

Energy Value Units
SCF Done: -1486.60697435 Eh
Zero-point correction 0.376840 Eh
Thermal correction to Energy 0.406767 Eh
Thermal correction to Enthalpy 0.407711 Eh
Thermal correction to Gibbs Free Energy 0.309413 Eh
Sum of electronic and zero-point Energies -1486.230134 Eh
Sum of electronic and thermal Energies -1486.200207 Eh
Sum of electronic and thermal Enthalpies -1486.199263 Eh
Sum of electronic and thermal Free Energies -1486.297561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6803 -3.5110 -3.0130 5.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9258 -166.7633 -178.9049 -2.8129 -3.9988 -12.0770

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