GENERAL INFO

Title: 000264043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrNOS
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: -1002.62454513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2739 1.0572 -0.1887 1.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9105 -106.1249 -113.7193 -3.5263 -0.4305 -1.1043

JOB |

Energies

Energy Value Units
SCF Done: -1002.62456310 Eh
Zero-point correction 0.166216 Eh
Thermal correction to Energy 0.180497 Eh
Thermal correction to Enthalpy 0.181441 Eh
Thermal correction to Gibbs Free Energy 0.120795 Eh
Sum of electronic and zero-point Energies -1002.458347 Eh
Sum of electronic and thermal Energies -1002.444066 Eh
Sum of electronic and thermal Enthalpies -1002.443122 Eh
Sum of electronic and thermal Free Energies -1002.503768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2468 1.1046 -0.0448 1.6664

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2529 -105.4047 -113.8948 -5.2552 0.3578 0.2733

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