GENERAL INFO

Title: 000076047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Br 2 O 5 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: -1530.50035645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2027 -1.6903 5.9931 6.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5371 -179.8740 -179.9851 15.8440 0.9095 -33.9550

JOB |

Energies

Energy Value Units
SCF Done: -1530.50041567 Eh
Zero-point correction 0.260665 Eh
Thermal correction to Energy 0.285580 Eh
Thermal correction to Enthalpy 0.286524 Eh
Thermal correction to Gibbs Free Energy 0.203247 Eh
Sum of electronic and zero-point Energies -1530.239751 Eh
Sum of electronic and thermal Energies -1530.214836 Eh
Sum of electronic and thermal Enthalpies -1530.213892 Eh
Sum of electronic and thermal Free Energies -1530.297169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2270 0.4055 6.2060 6.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4287 -177.5567 -167.2851 16.1542 15.5449 -31.5899

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