GENERAL INFO

Title: 000079723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 2 O 6 S 2
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: -1671.04237706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.6217 -0.0011 0.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5936 -129.5672 -131.8052 0.0517 -25.3278 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1671.04236707 Eh
Zero-point correction 0.274579 Eh
Thermal correction to Energy 0.297190 Eh
Thermal correction to Enthalpy 0.298134 Eh
Thermal correction to Gibbs Free Energy 0.217686 Eh
Sum of electronic and zero-point Energies -1670.767788 Eh
Sum of electronic and thermal Energies -1670.745178 Eh
Sum of electronic and thermal Enthalpies -1670.744233 Eh
Sum of electronic and thermal Free Energies -1670.824681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.6216 0.0006 0.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1876 -129.4547 -131.2123 -0.0685 -24.8863 0.0107

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