GENERAL INFO

Title: 000245700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNOS
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: -968.124406640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6303 1.6105 -0.5747 2.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4937 -106.7706 -103.6940 -1.4043 1.9778 -0.4477

JOB |

Energies

Energy Value Units
SCF Done: -968.124353530 Eh
Zero-point correction 0.228976 Eh
Thermal correction to Energy 0.242900 Eh
Thermal correction to Enthalpy 0.243844 Eh
Thermal correction to Gibbs Free Energy 0.185754 Eh
Sum of electronic and zero-point Energies -967.895378 Eh
Sum of electronic and thermal Energies -967.881454 Eh
Sum of electronic and thermal Enthalpies -967.880510 Eh
Sum of electronic and thermal Free Energies -967.938600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7544 0.7013 1.4190 2.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1472 -106.0606 -104.4110 2.2508 3.7331 -1.5263

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