GENERAL INFO

Title: 000055012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 S 2
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: -1157.21441837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3285 0.2580 0.1806 3.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5738 -87.0896 -103.4500 4.4097 -1.5327 -2.2018

JOB |

Energies

Energy Value Units
SCF Done: -1157.21436102 Eh
Zero-point correction 0.153909 Eh
Thermal correction to Energy 0.165753 Eh
Thermal correction to Enthalpy 0.166697 Eh
Thermal correction to Gibbs Free Energy 0.112796 Eh
Sum of electronic and zero-point Energies -1157.060452 Eh
Sum of electronic and thermal Energies -1157.048608 Eh
Sum of electronic and thermal Enthalpies -1157.047664 Eh
Sum of electronic and thermal Free Energies -1157.101565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3292 -0.2986 0.0397 3.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3704 -100.9261 -89.3414 -0.4272 4.2002 -6.3313

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