GENERAL INFO

Title: 000091157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Br 1 O 4 S 1
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: -1101.28024613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2336 3.6812 -0.6171 4.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1420 -124.6984 -111.4519 8.7666 7.9493 -3.7725

JOB |

Energies

Energy Value Units
SCF Done: -1101.28029209 Eh
Zero-point correction 0.236758 Eh
Thermal correction to Energy 0.254648 Eh
Thermal correction to Enthalpy 0.255592 Eh
Thermal correction to Gibbs Free Energy 0.190293 Eh
Sum of electronic and zero-point Energies -1101.043534 Eh
Sum of electronic and thermal Energies -1101.025644 Eh
Sum of electronic and thermal Enthalpies -1101.024700 Eh
Sum of electronic and thermal Free Energies -1101.089999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6418 4.5281 1.0897 4.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4059 -115.8208 -110.6335 -9.5519 7.2765 -1.2260

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