GENERAL INFO

Title: 000005121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Br 1 N 2 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: -945.886740991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0661 -3.5837 2.6096 6.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4600 -100.5449 -107.5973 3.5843 -10.6632 3.6293

JOB |

Energies

Energy Value Units
SCF Done: -945.886755127 Eh
Zero-point correction 0.197375 Eh
Thermal correction to Energy 0.210678 Eh
Thermal correction to Enthalpy 0.211622 Eh
Thermal correction to Gibbs Free Energy 0.154629 Eh
Sum of electronic and zero-point Energies -945.689380 Eh
Sum of electronic and thermal Energies -945.676077 Eh
Sum of electronic and thermal Enthalpies -945.675133 Eh
Sum of electronic and thermal Free Energies -945.732126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9477 3.5637 2.8106 6.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4018 -99.3558 -107.2168 7.3426 12.4507 -3.5595

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