GENERAL INFO

Title: 000262256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrNOS
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: -1003.73670667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2521 0.2609 -3.3277 3.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6397 -111.0918 -115.2493 6.2056 1.4368 6.5198

JOB |

Energies

Energy Value Units
SCF Done: -1003.73673987 Eh
Zero-point correction 0.186949 Eh
Thermal correction to Energy 0.202074 Eh
Thermal correction to Enthalpy 0.203018 Eh
Thermal correction to Gibbs Free Energy 0.141175 Eh
Sum of electronic and zero-point Energies -1003.549791 Eh
Sum of electronic and thermal Energies -1003.534666 Eh
Sum of electronic and thermal Enthalpies -1003.533722 Eh
Sum of electronic and thermal Free Energies -1003.595565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2834 -0.8368 -3.2190 3.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3331 -103.6245 -117.9345 8.7820 -4.3880 4.2382

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