GENERAL INFO

Title: 000262257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192563
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: -1078.79731116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4943 6.7710 -3.3872 7.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2516 -123.9470 -110.7243 -8.2940 -0.8576 3.2260

JOB |

Energies

Energy Value Units
SCF Done: -1078.79729216 Eh
Zero-point correction 0.190213 Eh
Thermal correction to Energy 0.206427 Eh
Thermal correction to Enthalpy 0.207371 Eh
Thermal correction to Gibbs Free Energy 0.143239 Eh
Sum of electronic and zero-point Energies -1078.607079 Eh
Sum of electronic and thermal Energies -1078.590865 Eh
Sum of electronic and thermal Enthalpies -1078.589921 Eh
Sum of electronic and thermal Free Energies -1078.654053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7113 6.0758 4.4395 7.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0224 -119.3640 -110.9725 12.2205 5.5556 -5.1794

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