GENERAL INFO

Title: 000261169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169378
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: -1469.03899099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 -2.1935 -0.0012 2.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4475 -124.4867 -131.0711 0.0804 14.0648 -0.0369

JOB |

Energies

Energy Value Units
SCF Done: -1469.03897846 Eh
Zero-point correction 0.212717 Eh
Thermal correction to Energy 0.233943 Eh
Thermal correction to Enthalpy 0.234887 Eh
Thermal correction to Gibbs Free Energy 0.159851 Eh
Sum of electronic and zero-point Energies -1468.826262 Eh
Sum of electronic and thermal Energies -1468.805036 Eh
Sum of electronic and thermal Enthalpies -1468.804091 Eh
Sum of electronic and thermal Free Energies -1468.879127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -2.1938 0.0030 2.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0384 -125.9904 -126.4826 0.0132 -5.3051 0.0043

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