GENERAL INFO

Title: 000016481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -734.815515231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9277 -2.1657 0.3122 2.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9686 -67.9996 -77.0143 1.4553 -0.0306 -1.1652

JOB |

Energies

Energy Value Units
SCF Done: -734.815462477 Eh
Zero-point correction 0.089366 Eh
Thermal correction to Energy 0.098542 Eh
Thermal correction to Enthalpy 0.099486 Eh
Thermal correction to Gibbs Free Energy 0.051523 Eh
Sum of electronic and zero-point Energies -734.726097 Eh
Sum of electronic and thermal Energies -734.716921 Eh
Sum of electronic and thermal Enthalpies -734.715977 Eh
Sum of electronic and thermal Free Energies -734.763939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6260 2.4209 0.0003 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8156 -65.3057 -77.1590 1.1695 0.0190 -0.0139

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