GENERAL INFO

Title: 000100747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1415.46880871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9755 -4.3365 3.8627 6.1341

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8376 -123.5032 -123.6034 -1.9456 -0.0292 3.9486

JOB |

Energies

Energy Value Units
SCF Done: -1415.46881883 Eh
Zero-point correction 0.143964 Eh
Thermal correction to Energy 0.160269 Eh
Thermal correction to Enthalpy 0.161213 Eh
Thermal correction to Gibbs Free Energy 0.094949 Eh
Sum of electronic and zero-point Energies -1415.324855 Eh
Sum of electronic and thermal Energies -1415.308550 Eh
Sum of electronic and thermal Enthalpies -1415.307606 Eh
Sum of electronic and thermal Free Energies -1415.373869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4683 -5.0762 -2.4028 6.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4882 -124.3897 -121.6683 9.9100 0.5672 -3.8315

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