GENERAL INFO

Title: 000225007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H28N4O4S2
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: -1788.31285084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 0.0025 0.0001 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6357 -153.9707 -163.6770 3.6554 -36.1190 -4.2946

JOB |

Energies

Energy Value Units
SCF Done: -1788.31277561 Eh
Zero-point correction 0.409699 Eh
Thermal correction to Energy 0.438147 Eh
Thermal correction to Enthalpy 0.439091 Eh
Thermal correction to Gibbs Free Energy 0.347490 Eh
Sum of electronic and zero-point Energies -1787.903077 Eh
Sum of electronic and thermal Energies -1787.874629 Eh
Sum of electronic and thermal Enthalpies -1787.873685 Eh
Sum of electronic and thermal Free Energies -1787.965285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 0.0010 0.0015 0.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2883 -170.0724 -154.9146 32.1976 -4.4069 2.4862

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