GENERAL INFO

Title: 000228024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N6O4S2
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: -1738.70677961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 1.2333 0.0050 1.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7921 -105.6951 -133.6400 -0.0149 3.7386 0.0542

JOB |

Energies

Energy Value Units
SCF Done: -1738.70679910 Eh
Zero-point correction 0.270114 Eh
Thermal correction to Energy 0.293681 Eh
Thermal correction to Enthalpy 0.294625 Eh
Thermal correction to Gibbs Free Energy 0.213237 Eh
Sum of electronic and zero-point Energies -1738.436686 Eh
Sum of electronic and thermal Energies -1738.413119 Eh
Sum of electronic and thermal Enthalpies -1738.412174 Eh
Sum of electronic and thermal Free Energies -1738.493563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -1.2340 -0.0030 1.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4351 -105.7769 -133.9985 0.0086 -0.0239 0.0015

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