GENERAL INFO

Title: 000078553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 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: -721.174789501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9935 -0.2212 0.0625 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3493 -80.1426 -76.0554 -6.3231 3.4226 5.5582

JOB |

Energies

Energy Value Units
SCF Done: -721.174751707 Eh
Zero-point correction 0.145911 Eh
Thermal correction to Energy 0.155369 Eh
Thermal correction to Enthalpy 0.156314 Eh
Thermal correction to Gibbs Free Energy 0.108753 Eh
Sum of electronic and zero-point Energies -721.028841 Eh
Sum of electronic and thermal Energies -721.019382 Eh
Sum of electronic and thermal Enthalpies -721.018438 Eh
Sum of electronic and thermal Free Energies -721.065999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9567 -0.4137 -0.1589 2.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5997 -75.6248 -75.4674 -6.7054 -4.9553 -3.5744

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