GENERAL INFO

Title: 000069696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Br 1 N 1 O 2 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: -848.072090190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4917 0.0015 -2.9309 3.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5502 -77.3520 -84.5075 -0.0070 12.8028 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -848.072097749 Eh
Zero-point correction 0.110860 Eh
Thermal correction to Energy 0.122561 Eh
Thermal correction to Enthalpy 0.123505 Eh
Thermal correction to Gibbs Free Energy 0.071198 Eh
Sum of electronic and zero-point Energies -847.961238 Eh
Sum of electronic and thermal Energies -847.949537 Eh
Sum of electronic and thermal Enthalpies -847.948592 Eh
Sum of electronic and thermal Free Energies -848.000899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4201 -0.0002 2.9661 3.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1461 -77.3520 -85.3774 0.0010 -15.1636 0.0003

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