GENERAL INFO

Title: 000242702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO3S
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: -1023.87378974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2259 -1.7981 0.6053 2.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5593 -114.1396 -102.1933 -15.2173 -8.3489 -2.8981

JOB |

Energies

Energy Value Units
SCF Done: -1023.87375617 Eh
Zero-point correction 0.190638 Eh
Thermal correction to Energy 0.205548 Eh
Thermal correction to Enthalpy 0.206492 Eh
Thermal correction to Gibbs Free Energy 0.145198 Eh
Sum of electronic and zero-point Energies -1023.683118 Eh
Sum of electronic and thermal Energies -1023.668208 Eh
Sum of electronic and thermal Enthalpies -1023.667264 Eh
Sum of electronic and thermal Free Energies -1023.728558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4995 1.0840 -1.0634 2.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5966 -113.5853 -102.0803 18.5393 -1.2051 1.4593

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