GENERAL INFO

Title: 000177877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 O 2 S 1
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: -909.439815577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9840 3.3360 -0.7226 3.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5640 -95.3603 -92.4403 15.7852 -3.0831 -4.5418

JOB |

Energies

Energy Value Units
SCF Done: -909.439837888 Eh
Zero-point correction 0.158865 Eh
Thermal correction to Energy 0.171534 Eh
Thermal correction to Enthalpy 0.172478 Eh
Thermal correction to Gibbs Free Energy 0.117549 Eh
Sum of electronic and zero-point Energies -909.280973 Eh
Sum of electronic and thermal Energies -909.268304 Eh
Sum of electronic and thermal Enthalpies -909.267359 Eh
Sum of electronic and thermal Free Energies -909.322289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9195 -3.3236 0.8526 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6688 -94.6226 -92.2862 -18.3601 4.0724 -4.2486

Report data Creative Commons License
This HTML file Creative Commons License