GENERAL INFO

Title: 000258462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrO3S
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: -1255.68010469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6084 0.8765 -2.8269 3.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4153 -133.7338 -151.9077 1.6225 1.0000 10.2091

JOB |

Energies

Energy Value Units
SCF Done: -1255.68008995 Eh
Zero-point correction 0.287427 Eh
Thermal correction to Energy 0.309334 Eh
Thermal correction to Enthalpy 0.310278 Eh
Thermal correction to Gibbs Free Energy 0.231614 Eh
Sum of electronic and zero-point Energies -1255.392663 Eh
Sum of electronic and thermal Energies -1255.370756 Eh
Sum of electronic and thermal Enthalpies -1255.369812 Eh
Sum of electronic and thermal Free Energies -1255.448476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2890 0.6149 -2.9440 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4619 -132.0773 -153.3899 0.2431 7.1256 8.6880

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