GENERAL INFO

Title: 000058708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -620.612549501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1946 -2.6484 -1.7632 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8733 -54.7303 -57.2881 1.5887 -3.4479 0.3766

JOB |

Energies

Energy Value Units
SCF Done: -620.612520164 Eh
Zero-point correction 0.070023 Eh
Thermal correction to Energy 0.076537 Eh
Thermal correction to Enthalpy 0.077481 Eh
Thermal correction to Gibbs Free Energy 0.037078 Eh
Sum of electronic and zero-point Energies -620.542497 Eh
Sum of electronic and thermal Energies -620.535983 Eh
Sum of electronic and thermal Enthalpies -620.535039 Eh
Sum of electronic and thermal Free Energies -620.575442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0670 3.1995 0.8285 4.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1788 -50.8498 -56.4998 -0.9967 2.7447 0.2054

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