GENERAL INFO

Title: 000245296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9BrS
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: -568.954716370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4087 0.7663 0.0325 2.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6126 -54.8120 -55.4387 -4.2946 0.0129 -0.0536

JOB |

Energies

Energy Value Units
SCF Done: -568.954722642 Eh
Zero-point correction 0.121835 Eh
Thermal correction to Energy 0.129869 Eh
Thermal correction to Enthalpy 0.130813 Eh
Thermal correction to Gibbs Free Energy 0.086873 Eh
Sum of electronic and zero-point Energies -568.832888 Eh
Sum of electronic and thermal Energies -568.824854 Eh
Sum of electronic and thermal Enthalpies -568.823910 Eh
Sum of electronic and thermal Free Energies -568.867850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3478 -0.9373 0.0321 2.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1447 -54.2240 -55.4391 -4.9106 0.0991 0.0479

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