GENERAL INFO

Title: 000066507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 1 N 1 O 8 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: -2002.42925117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2788 -4.0607 0.3473 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9773 -185.6531 -178.0364 32.7391 11.0163 -1.3998

JOB |

Energies

Energy Value Units
SCF Done: -2002.42922668 Eh
Zero-point correction 0.202941 Eh
Thermal correction to Energy 0.227465 Eh
Thermal correction to Enthalpy 0.228410 Eh
Thermal correction to Gibbs Free Energy 0.147588 Eh
Sum of electronic and zero-point Energies -2002.226285 Eh
Sum of electronic and thermal Energies -2002.201761 Eh
Sum of electronic and thermal Enthalpies -2002.200817 Eh
Sum of electronic and thermal Free Energies -2002.281638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0998 3.4861 0.2003 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2461 -173.4932 -178.6254 30.9707 -11.9822 -0.5761

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