GENERAL INFO

Title: 000079704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Br 1 N 2 O 2 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: -1610.56330024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4591 3.8861 3.5346 7.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9775 -137.6491 -142.8393 6.5221 -1.2860 -2.3024

JOB |

Energies

Energy Value Units
SCF Done: -1610.56331925 Eh
Zero-point correction 0.262475 Eh
Thermal correction to Energy 0.284950 Eh
Thermal correction to Enthalpy 0.285894 Eh
Thermal correction to Gibbs Free Energy 0.207509 Eh
Sum of electronic and zero-point Energies -1610.300844 Eh
Sum of electronic and thermal Energies -1610.278369 Eh
Sum of electronic and thermal Enthalpies -1610.277425 Eh
Sum of electronic and thermal Free Energies -1610.355811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6730 5.7177 1.6923 7.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2371 -140.3056 -141.2085 15.4295 -4.4970 -2.3103

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