GENERAL INFO

Title: 000292738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10BrNO3S
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: -887.533058643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1056 0.7235 -3.2694 3.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4256 -81.4729 -87.5740 -1.5634 1.5137 -0.8686

JOB |

Energies

Energy Value Units
SCF Done: -887.533132457 Eh
Zero-point correction 0.155222 Eh
Thermal correction to Energy 0.167760 Eh
Thermal correction to Enthalpy 0.168704 Eh
Thermal correction to Gibbs Free Energy 0.114410 Eh
Sum of electronic and zero-point Energies -887.377910 Eh
Sum of electronic and thermal Energies -887.365372 Eh
Sum of electronic and thermal Enthalpies -887.364428 Eh
Sum of electronic and thermal Free Energies -887.418722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9030 -1.0037 -3.0662 3.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7988 -84.1560 -85.7263 -1.5893 -1.4909 -4.4354

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