GENERAL INFO

Title: 000076430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -581.367950271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0906 1.2575 -0.0003 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4740 -52.5775 -53.2545 -1.0879 0.0012 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -581.367957600 Eh
Zero-point correction 0.043597 Eh
Thermal correction to Energy 0.049032 Eh
Thermal correction to Enthalpy 0.049976 Eh
Thermal correction to Gibbs Free Energy 0.012766 Eh
Sum of electronic and zero-point Energies -581.324361 Eh
Sum of electronic and thermal Energies -581.318926 Eh
Sum of electronic and thermal Enthalpies -581.317982 Eh
Sum of electronic and thermal Free Energies -581.355192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1860 -1.0830 -0.0003 2.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8673 -52.8885 -53.2546 -1.4125 -0.0010 0.0005

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