GENERAL INFO

Title: 000284311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrO3S2
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: -1539.49492366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8794 -1.8101 -1.7662 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5989 -124.3479 -142.7254 4.6429 -0.4173 -4.6286

JOB |

Energies

Energy Value Units
SCF Done: -1539.49508729 Eh
Zero-point correction 0.275214 Eh
Thermal correction to Energy 0.295840 Eh
Thermal correction to Enthalpy 0.296784 Eh
Thermal correction to Gibbs Free Energy 0.223324 Eh
Sum of electronic and zero-point Energies -1539.219873 Eh
Sum of electronic and thermal Energies -1539.199247 Eh
Sum of electronic and thermal Enthalpies -1539.198303 Eh
Sum of electronic and thermal Free Energies -1539.271763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6254 -2.8992 1.0646 3.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6488 -137.1270 -137.1090 -17.5406 -5.0024 6.9510

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