GENERAL INFO

Title: 000289294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7BrO3S
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: -793.032335583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7160 -0.3607 0.0170 4.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5950 -75.3155 -70.7386 -2.4979 0.6618 3.6207

JOB |

Energies

Energy Value Units
SCF Done: -793.032352905 Eh
Zero-point correction 0.110707 Eh
Thermal correction to Energy 0.121057 Eh
Thermal correction to Enthalpy 0.122001 Eh
Thermal correction to Gibbs Free Energy 0.073202 Eh
Sum of electronic and zero-point Energies -792.921646 Eh
Sum of electronic and thermal Energies -792.911296 Eh
Sum of electronic and thermal Enthalpies -792.910352 Eh
Sum of electronic and thermal Free Energies -792.959151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5195 1.2284 -0.6589 4.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9810 -70.4430 -75.7463 -4.6157 -0.4400 -2.5795

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