GENERAL INFO

Title: 000262258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrNO2S
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: -1078.79849692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4263 6.6986 -0.9467 6.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9228 -125.6935 -112.2240 7.9787 6.8236 -2.6311

JOB |

Energies

Energy Value Units
SCF Done: -1078.79848959 Eh
Zero-point correction 0.190313 Eh
Thermal correction to Energy 0.206517 Eh
Thermal correction to Enthalpy 0.207461 Eh
Thermal correction to Gibbs Free Energy 0.143183 Eh
Sum of electronic and zero-point Energies -1078.608177 Eh
Sum of electronic and thermal Energies -1078.591972 Eh
Sum of electronic and thermal Enthalpies -1078.591028 Eh
Sum of electronic and thermal Free Energies -1078.655307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2054 -3.8036 5.4801 6.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3054 -116.1001 -113.1783 -14.4184 3.7968 7.8984

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