GENERAL INFO

Title: 000178951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Br 1 N 1 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: -1006.01860234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0481 -1.0159 1.2109 5.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8596 -103.3165 -120.9929 0.2972 2.9728 1.4139

JOB |

Energies

Energy Value Units
SCF Done: -1006.01858890 Eh
Zero-point correction 0.219163 Eh
Thermal correction to Energy 0.234958 Eh
Thermal correction to Enthalpy 0.235902 Eh
Thermal correction to Gibbs Free Energy 0.174770 Eh
Sum of electronic and zero-point Energies -1005.799426 Eh
Sum of electronic and thermal Energies -1005.783631 Eh
Sum of electronic and thermal Enthalpies -1005.782686 Eh
Sum of electronic and thermal Free Energies -1005.843819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0747 0.9526 1.1489 5.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9899 -102.8286 -120.9070 -2.2265 -3.8076 -1.6500

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