GENERAL INFO

Title: 000231330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N4O6S2
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: -1701.82874243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2921 2.1832 -2.9387 3.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8289 -135.5129 -107.0432 4.5778 6.0359 -12.4175

JOB |

Energies

Energy Value Units
SCF Done: -1701.82870698 Eh
Zero-point correction 0.222513 Eh
Thermal correction to Energy 0.245358 Eh
Thermal correction to Enthalpy 0.246302 Eh
Thermal correction to Gibbs Free Energy 0.168667 Eh
Sum of electronic and zero-point Energies -1701.606193 Eh
Sum of electronic and thermal Energies -1701.583349 Eh
Sum of electronic and thermal Enthalpies -1701.582405 Eh
Sum of electronic and thermal Free Energies -1701.660040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4562 3.5341 -0.6803 3.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3089 -102.2030 -139.3154 5.2247 6.0786 2.7468

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