GENERAL INFO

Title: 000034164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Br 1 O 1 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: -986.600772574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9087 -0.9093 1.0656 4.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6204 -113.8258 -101.1102 -0.2018 1.9657 -0.6887

JOB |

Energies

Energy Value Units
SCF Done: -986.600757446 Eh
Zero-point correction 0.178054 Eh
Thermal correction to Energy 0.192505 Eh
Thermal correction to Enthalpy 0.193449 Eh
Thermal correction to Gibbs Free Energy 0.132379 Eh
Sum of electronic and zero-point Energies -986.422704 Eh
Sum of electronic and thermal Energies -986.408253 Eh
Sum of electronic and thermal Enthalpies -986.407309 Eh
Sum of electronic and thermal Free Energies -986.468379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0041 1.0907 0.1343 4.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3123 -102.9324 -111.6925 1.0186 0.3241 -4.8267

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