GENERAL INFO

Title: 000093824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Br 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: -642.918810269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9063 0.9333 0.0002 1.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2644 -98.1048 -105.7489 5.1214 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -642.918819303 Eh
Zero-point correction 0.053627 Eh
Thermal correction to Energy 0.065200 Eh
Thermal correction to Enthalpy 0.066144 Eh
Thermal correction to Gibbs Free Energy 0.010334 Eh
Sum of electronic and zero-point Energies -642.865193 Eh
Sum of electronic and thermal Energies -642.853619 Eh
Sum of electronic and thermal Enthalpies -642.852675 Eh
Sum of electronic and thermal Free Energies -642.908485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8741 0.9635 -0.0002 1.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4887 -98.2558 -105.7490 -4.9258 0.0001 0.0002

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