GENERAL INFO

Title: 000199404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 N 1 O 1 S 2
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: -1324.50925390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6369 1.8106 -0.7445 4.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9060 -128.3878 -101.5534 9.1009 -2.4238 1.8104

JOB |

Energies

Energy Value Units
SCF Done: -1324.50925579 Eh
Zero-point correction 0.157153 Eh
Thermal correction to Energy 0.171298 Eh
Thermal correction to Enthalpy 0.172242 Eh
Thermal correction to Gibbs Free Energy 0.112791 Eh
Sum of electronic and zero-point Energies -1324.352103 Eh
Sum of electronic and thermal Energies -1324.337958 Eh
Sum of electronic and thermal Enthalpies -1324.337013 Eh
Sum of electronic and thermal Free Energies -1324.396465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5279 -2.0423 0.6650 4.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4624 -126.2225 -101.5950 -12.9546 2.5448 1.0843

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