GENERAL INFO

Title: 000298604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrOS
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: -909.269947009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1696 2.9463 -3.2122 4.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3230 -97.2207 -101.3208 0.6813 -0.1089 0.4649

JOB |

Energies

Energy Value Units
SCF Done: -909.269924400 Eh
Zero-point correction 0.144445 Eh
Thermal correction to Energy 0.156697 Eh
Thermal correction to Enthalpy 0.157641 Eh
Thermal correction to Gibbs Free Energy 0.103461 Eh
Sum of electronic and zero-point Energies -909.125480 Eh
Sum of electronic and thermal Energies -909.113228 Eh
Sum of electronic and thermal Enthalpies -909.112284 Eh
Sum of electronic and thermal Free Energies -909.166463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4013 -4.2251 0.7411 4.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5817 -98.0784 -99.1952 4.6992 -2.0423 2.0893

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