GENERAL INFO

Title: 000190318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Br 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: -832.044763422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3433 -0.8269 4.0669 6.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7543 -83.3885 -84.3383 -5.9231 10.8577 -1.6472

JOB |

Energies

Energy Value Units
SCF Done: -832.044742638 Eh
Zero-point correction 0.122628 Eh
Thermal correction to Energy 0.134244 Eh
Thermal correction to Enthalpy 0.135188 Eh
Thermal correction to Gibbs Free Energy 0.083993 Eh
Sum of electronic and zero-point Energies -831.922114 Eh
Sum of electronic and thermal Energies -831.910499 Eh
Sum of electronic and thermal Enthalpies -831.909555 Eh
Sum of electronic and thermal Free Energies -831.960749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0672 1.5363 4.1452 6.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3352 -73.4665 -84.9947 -8.5840 8.7171 -4.3535

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