GENERAL INFO

Title: 000085495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 Br 2 O 8 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: -1754.75051111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3517 -2.0807 7.1472 8.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1626 -178.7077 -204.5677 7.9865 -0.1381 21.4010

JOB |

Energies

Energy Value Units
SCF Done: -1754.75051330 Eh
Zero-point correction 0.251073 Eh
Thermal correction to Energy 0.278328 Eh
Thermal correction to Enthalpy 0.279272 Eh
Thermal correction to Gibbs Free Energy 0.191285 Eh
Sum of electronic and zero-point Energies -1754.499440 Eh
Sum of electronic and thermal Energies -1754.472186 Eh
Sum of electronic and thermal Enthalpies -1754.471242 Eh
Sum of electronic and thermal Free Energies -1754.559228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0871 -2.7124 7.0906 8.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4809 -181.3854 -199.6961 8.7155 -0.3387 21.9703

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