GENERAL INFO

Title: 000283774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12BrNO4S
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: -1116.27695866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5084 -0.7382 0.1588 0.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0604 -95.6798 -114.5858 -6.2425 -12.3717 -1.9892

JOB |

Energies

Energy Value Units
SCF Done: -1116.27700279 Eh
Zero-point correction 0.204174 Eh
Thermal correction to Energy 0.222390 Eh
Thermal correction to Enthalpy 0.223334 Eh
Thermal correction to Gibbs Free Energy 0.153807 Eh
Sum of electronic and zero-point Energies -1116.072829 Eh
Sum of electronic and thermal Energies -1116.054613 Eh
Sum of electronic and thermal Enthalpies -1116.053668 Eh
Sum of electronic and thermal Free Energies -1116.123196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5599 -0.7142 0.0789 0.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0037 -96.4192 -111.8950 2.3359 -14.9088 -2.2384

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