GENERAL INFO

Title: 000195976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 1 O 4 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: -1096.50233462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0499 -0.3787 -2.9027 6.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8128 -100.5010 -114.1128 -3.8012 -11.9098 -1.7786

JOB |

Energies

Energy Value Units
SCF Done: -1096.50234742 Eh
Zero-point correction 0.146530 Eh
Thermal correction to Energy 0.161528 Eh
Thermal correction to Enthalpy 0.162472 Eh
Thermal correction to Gibbs Free Energy 0.101709 Eh
Sum of electronic and zero-point Energies -1096.355817 Eh
Sum of electronic and thermal Energies -1096.340819 Eh
Sum of electronic and thermal Enthalpies -1096.339875 Eh
Sum of electronic and thermal Free Energies -1096.400639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0536 0.1934 -2.9131 6.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3567 -100.3148 -113.2815 -3.1980 12.8666 1.2514

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