GENERAL INFO

Title: 000211727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrNOS2
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: -1403.02572152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0028 1.3601 0.2023 3.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0571 -138.9264 -118.1953 2.8479 0.3718 -7.6573

JOB |

Energies

Energy Value Units
SCF Done: -1403.02568037 Eh
Zero-point correction 0.212527 Eh
Thermal correction to Energy 0.229749 Eh
Thermal correction to Enthalpy 0.230693 Eh
Thermal correction to Gibbs Free Energy 0.164044 Eh
Sum of electronic and zero-point Energies -1402.813154 Eh
Sum of electronic and thermal Energies -1402.795931 Eh
Sum of electronic and thermal Enthalpies -1402.794987 Eh
Sum of electronic and thermal Free Energies -1402.861636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8492 -1.6700 -0.0028 3.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8425 -140.0578 -115.8177 6.9028 0.1817 1.5172

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