GENERAL INFO

Title: 000264102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO2S
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: -948.630781826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3381 3.2119 -0.4230 5.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8789 -104.1612 -103.1205 -15.5763 -0.6064 -12.6627

JOB |

Energies

Energy Value Units
SCF Done: -948.630773695 Eh
Zero-point correction 0.187671 Eh
Thermal correction to Energy 0.201118 Eh
Thermal correction to Enthalpy 0.202062 Eh
Thermal correction to Gibbs Free Energy 0.146856 Eh
Sum of electronic and zero-point Energies -948.443103 Eh
Sum of electronic and thermal Energies -948.429656 Eh
Sum of electronic and thermal Enthalpies -948.428712 Eh
Sum of electronic and thermal Free Energies -948.483918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7830 2.2239 1.2235 5.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5706 -109.1330 -95.4546 17.6924 1.2635 10.6289

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