GENERAL INFO

Title: 000153078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 Br 1 O 4 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: -1364.12985207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8197 3.0105 1.3872 6.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8856 -142.9621 -154.0027 7.1426 12.2610 -1.4016

JOB |

Energies

Energy Value Units
SCF Done: -1364.12986635 Eh
Zero-point correction 0.213078 Eh
Thermal correction to Energy 0.232520 Eh
Thermal correction to Enthalpy 0.233464 Eh
Thermal correction to Gibbs Free Energy 0.163534 Eh
Sum of electronic and zero-point Energies -1363.916788 Eh
Sum of electronic and thermal Energies -1363.897347 Eh
Sum of electronic and thermal Enthalpies -1363.896402 Eh
Sum of electronic and thermal Free Energies -1363.966332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0929 -2.3945 1.4111 6.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3236 -142.4842 -154.2043 7.9223 -13.1781 0.5141

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