GENERAL INFO

Title: 000240001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10BrNO2S
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: -850.617285729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0606 -0.4199 -1.3295 1.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4119 -78.7675 -85.6848 -2.2395 -4.9191 0.6984

JOB |

Energies

Energy Value Units
SCF Done: -850.617249186 Eh
Zero-point correction 0.155827 Eh
Thermal correction to Energy 0.169858 Eh
Thermal correction to Enthalpy 0.170802 Eh
Thermal correction to Gibbs Free Energy 0.111795 Eh
Sum of electronic and zero-point Energies -850.461422 Eh
Sum of electronic and thermal Energies -850.447392 Eh
Sum of electronic and thermal Enthalpies -850.446447 Eh
Sum of electronic and thermal Free Energies -850.505454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3935 -0.8105 0.6846 1.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7121 -80.0088 -85.3428 3.4941 -1.3741 3.0098

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