GENERAL INFO

Title: 000264185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrS
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: -912.642662175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5486 -1.8691 1.9296 3.7030

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1771 -102.7783 -103.6806 -6.4889 6.2393 0.2589

JOB |

Energies

Energy Value Units
SCF Done: -912.642651378 Eh
Zero-point correction 0.196835 Eh
Thermal correction to Energy 0.210707 Eh
Thermal correction to Enthalpy 0.211651 Eh
Thermal correction to Gibbs Free Energy 0.152064 Eh
Sum of electronic and zero-point Energies -912.445816 Eh
Sum of electronic and thermal Energies -912.431944 Eh
Sum of electronic and thermal Enthalpies -912.431000 Eh
Sum of electronic and thermal Free Energies -912.490587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9037 2.2973 0.0060 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0059 -99.5493 -102.9875 5.3068 0.0381 -0.0127

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