GENERAL INFO

Title: 000113065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Br 6 N 2 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: -739.732661573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.0316 0.0000 2.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2016 -138.5160 -134.0143 0.0000 -0.1407 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -739.732660691 Eh
Zero-point correction 0.034493 Eh
Thermal correction to Energy 0.050583 Eh
Thermal correction to Enthalpy 0.051528 Eh
Thermal correction to Gibbs Free Energy -0.017596 Eh
Sum of electronic and zero-point Energies -739.698168 Eh
Sum of electronic and thermal Energies -739.682077 Eh
Sum of electronic and thermal Enthalpies -739.681133 Eh
Sum of electronic and thermal Free Energies -739.750257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.0316 -0.0010 2.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2053 -139.4097 -134.0107 0.0000 -0.1087 -0.0009

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