GENERAL INFO

Title: 000133843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Br 1 N 2 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: -639.076623725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7694 -1.8629 -1.0534 2.7768

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0552 -55.7048 -64.2032 5.6796 -3.0875 -1.9541

JOB |

Energies

Energy Value Units
SCF Done: -639.076609538 Eh
Zero-point correction 0.104248 Eh
Thermal correction to Energy 0.113431 Eh
Thermal correction to Enthalpy 0.114375 Eh
Thermal correction to Gibbs Free Energy 0.067562 Eh
Sum of electronic and zero-point Energies -638.972362 Eh
Sum of electronic and thermal Energies -638.963179 Eh
Sum of electronic and thermal Enthalpies -638.962234 Eh
Sum of electronic and thermal Free Energies -639.009048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1738 1.2260 -1.2177 2.7769

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5100 -64.1646 -56.9791 0.4269 8.2246 0.2196

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