GENERAL INFO

Title: 000064791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 N 1 O 3 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: -960.056892709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6615 -0.2065 -0.0017 5.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7933 -100.3642 -98.9034 5.2256 -0.0080 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -960.056922387 Eh
Zero-point correction 0.099148 Eh
Thermal correction to Energy 0.111274 Eh
Thermal correction to Enthalpy 0.112218 Eh
Thermal correction to Gibbs Free Energy 0.058984 Eh
Sum of electronic and zero-point Energies -959.957775 Eh
Sum of electronic and thermal Energies -959.945649 Eh
Sum of electronic and thermal Enthalpies -959.944705 Eh
Sum of electronic and thermal Free Energies -959.997938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5593 -1.0919 0.0003 5.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8305 -101.1738 -98.9029 0.5263 0.0010 -0.0021

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