GENERAL INFO

Title: 000287571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrNO3S
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: -1077.85509666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0177 1.0679 -0.9917 6.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3058 -121.2206 -119.1595 5.8690 16.3090 1.3153

JOB |

Energies

Energy Value Units
SCF Done: -1077.85510457 Eh
Zero-point correction 0.184333 Eh
Thermal correction to Energy 0.200235 Eh
Thermal correction to Enthalpy 0.201180 Eh
Thermal correction to Gibbs Free Energy 0.138036 Eh
Sum of electronic and zero-point Energies -1077.670772 Eh
Sum of electronic and thermal Energies -1077.654869 Eh
Sum of electronic and thermal Enthalpies -1077.653925 Eh
Sum of electronic and thermal Free Energies -1077.717069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0767 1.0471 -0.5612 6.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6570 -121.5549 -111.5653 -1.3640 19.2487 0.5437

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