GENERAL INFO

Title: 000096042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Br 1 O 3 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: -754.970011173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9961 -1.0581 -1.8722 2.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7511 -62.4613 -68.9390 -15.4945 -3.1774 3.9337

JOB |

Energies

Energy Value Units
SCF Done: -754.969996570 Eh
Zero-point correction 0.103345 Eh
Thermal correction to Energy 0.113948 Eh
Thermal correction to Enthalpy 0.114892 Eh
Thermal correction to Gibbs Free Energy 0.065253 Eh
Sum of electronic and zero-point Energies -754.866651 Eh
Sum of electronic and thermal Energies -754.856048 Eh
Sum of electronic and thermal Enthalpies -754.855104 Eh
Sum of electronic and thermal Free Energies -754.904743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2809 -0.4952 -1.7782 2.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6516 -53.3992 -69.5180 -11.5654 -1.7412 3.6111

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