GENERAL INFO

Title: 000293101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190836
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: -1078.79782000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 5.8503 -2.2971 6.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6039 -122.2709 -108.8200 -16.1022 4.8939 0.8552

JOB |

Energies

Energy Value Units
SCF Done: -1078.79774327 Eh
Zero-point correction 0.190087 Eh
Thermal correction to Energy 0.206363 Eh
Thermal correction to Enthalpy 0.207307 Eh
Thermal correction to Gibbs Free Energy 0.142578 Eh
Sum of electronic and zero-point Energies -1078.607657 Eh
Sum of electronic and thermal Energies -1078.591380 Eh
Sum of electronic and thermal Enthalpies -1078.590436 Eh
Sum of electronic and thermal Free Energies -1078.655165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4157 5.7380 2.5478 6.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1641 -117.1643 -109.4978 19.6402 8.9930 -1.1659

Report data Creative Commons License
This HTML file Creative Commons License