GENERAL INFO

Title: 000141472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -504.043667949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7859 1.1165 -0.0001 2.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5995 -37.2521 -40.1538 2.6624 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -504.043706884 Eh
Zero-point correction 0.008924 Eh
Thermal correction to Energy 0.013641 Eh
Thermal correction to Enthalpy 0.014585 Eh
Thermal correction to Gibbs Free Energy -0.020905 Eh
Sum of electronic and zero-point Energies -504.034783 Eh
Sum of electronic and thermal Energies -504.030066 Eh
Sum of electronic and thermal Enthalpies -504.029122 Eh
Sum of electronic and thermal Free Energies -504.064612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4250 1.5510 -0.0001 2.1063

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9560 -39.3418 -40.1537 5.5028 -0.0002 0.0000

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