GENERAL INFO

Title: 000027451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 3 N 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: -1067.45266036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0527 2.6727 -2.2118 3.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0824 -150.5259 -145.2335 -3.6804 2.0885 -3.8931

JOB |

Energies

Energy Value Units
SCF Done: -1067.45264035 Eh
Zero-point correction 0.172096 Eh
Thermal correction to Energy 0.190232 Eh
Thermal correction to Enthalpy 0.191176 Eh
Thermal correction to Gibbs Free Energy 0.120943 Eh
Sum of electronic and zero-point Energies -1067.280544 Eh
Sum of electronic and thermal Energies -1067.262409 Eh
Sum of electronic and thermal Enthalpies -1067.261464 Eh
Sum of electronic and thermal Free Energies -1067.331697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2273 3.3217 0.7759 3.6252

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6360 -146.4683 -149.6793 2.5927 -0.0192 3.8907

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