GENERAL INFO

Title: 000138850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 Br 1 P 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: -832.243092960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8510 3.8599 0.0029 4.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0421 -60.0029 -52.5650 -3.4090 0.0022 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -832.243093971 Eh
Zero-point correction 0.078001 Eh
Thermal correction to Energy 0.086144 Eh
Thermal correction to Enthalpy 0.087088 Eh
Thermal correction to Gibbs Free Energy 0.043987 Eh
Sum of electronic and zero-point Energies -832.165093 Eh
Sum of electronic and thermal Energies -832.156950 Eh
Sum of electronic and thermal Enthalpies -832.156006 Eh
Sum of electronic and thermal Free Energies -832.199107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9813 4.6974 0.0000 4.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6209 -54.9279 -52.5650 -4.8615 0.0000 -0.0001

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