GENERAL INFO

Title: 000076592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Br 3 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: -590.881485310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5964 -0.2665 0.0001 0.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0310 -77.3990 -83.7205 1.9410 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -590.881487593 Eh
Zero-point correction 0.035527 Eh
Thermal correction to Energy 0.044250 Eh
Thermal correction to Enthalpy 0.045194 Eh
Thermal correction to Gibbs Free Energy -0.002093 Eh
Sum of electronic and zero-point Energies -590.845961 Eh
Sum of electronic and thermal Energies -590.837237 Eh
Sum of electronic and thermal Enthalpies -590.836293 Eh
Sum of electronic and thermal Free Energies -590.883581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5923 0.2755 -0.0001 0.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8602 -77.3309 -83.7205 -2.0086 0.0000 0.0000

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