GENERAL INFO

Title: 000261073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14Br2N2O4S2
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: -1469.02868477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 1.6808 -0.0457 1.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8869 -119.2733 -150.9121 -0.1245 -12.2763 -0.6308

JOB |

Energies

Energy Value Units
SCF Done: -1469.02864291 Eh
Zero-point correction 0.212130 Eh
Thermal correction to Energy 0.233691 Eh
Thermal correction to Enthalpy 0.234635 Eh
Thermal correction to Gibbs Free Energy 0.159216 Eh
Sum of electronic and zero-point Energies -1468.816513 Eh
Sum of electronic and thermal Energies -1468.794952 Eh
Sum of electronic and thermal Enthalpies -1468.794008 Eh
Sum of electronic and thermal Free Energies -1468.869427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -1.6803 -0.0420 1.6808

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1965 -121.0429 -162.6046 -0.0066 1.3764 0.7197

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