GENERAL INFO

Title: 000220525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Br2N2OS2
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: -1544.78339671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8851 -0.7670 0.0978 1.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7207 -160.9916 -146.2129 -6.9394 7.9253 2.9209

JOB |

Energies

Energy Value Units
SCF Done: -1544.78338707 Eh
Zero-point correction 0.184972 Eh
Thermal correction to Energy 0.204639 Eh
Thermal correction to Enthalpy 0.205583 Eh
Thermal correction to Gibbs Free Energy 0.130501 Eh
Sum of electronic and zero-point Energies -1544.598415 Eh
Sum of electronic and thermal Energies -1544.578748 Eh
Sum of electronic and thermal Enthalpies -1544.577804 Eh
Sum of electronic and thermal Free Energies -1544.652886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8709 -0.7670 0.1824 1.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6151 -161.9761 -146.2596 10.0300 4.9705 2.8132

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