GENERAL INFO

Title: 000262255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168587
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: -1003.73648590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7748 -2.0438 -2.0497 4.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4206 -110.4650 -110.2040 4.0025 1.3168 -9.2789

JOB |

Energies

Energy Value Units
SCF Done: -1003.73644888 Eh
Zero-point correction 0.186729 Eh
Thermal correction to Energy 0.201946 Eh
Thermal correction to Enthalpy 0.202890 Eh
Thermal correction to Gibbs Free Energy 0.140424 Eh
Sum of electronic and zero-point Energies -1003.549720 Eh
Sum of electronic and thermal Energies -1003.534503 Eh
Sum of electronic and thermal Enthalpies -1003.533559 Eh
Sum of electronic and thermal Free Energies -1003.596025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6079 -2.8905 1.1224 4.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7632 -115.8150 -103.8262 7.0885 -4.8521 6.3083

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