GENERAL INFO

Title: 000137714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 1 N 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: -621.842752776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0277 -3.1084 -1.3784 3.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5351 -57.7055 -57.8554 0.7399 -0.2439 -0.1586

JOB |

Energies

Energy Value Units
SCF Done: -621.842723523 Eh
Zero-point correction 0.094310 Eh
Thermal correction to Energy 0.103050 Eh
Thermal correction to Enthalpy 0.103994 Eh
Thermal correction to Gibbs Free Energy 0.056235 Eh
Sum of electronic and zero-point Energies -621.748413 Eh
Sum of electronic and thermal Energies -621.739673 Eh
Sum of electronic and thermal Enthalpies -621.738729 Eh
Sum of electronic and thermal Free Energies -621.786489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9796 3.3579 0.6188 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1676 -54.7027 -57.7230 -3.2882 -0.1991 0.2379

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