GENERAL INFO

Title: 000234337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N4O6S2
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: -1741.04626339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0231 -0.0856 -5.3829 5.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1218 -148.7167 -124.2801 17.8229 -0.3051 0.2424

JOB |

Energies

Energy Value Units
SCF Done: -1741.04617628 Eh
Zero-point correction 0.250477 Eh
Thermal correction to Energy 0.275445 Eh
Thermal correction to Enthalpy 0.276390 Eh
Thermal correction to Gibbs Free Energy 0.190017 Eh
Sum of electronic and zero-point Energies -1740.795700 Eh
Sum of electronic and thermal Energies -1740.770731 Eh
Sum of electronic and thermal Enthalpies -1740.769787 Eh
Sum of electronic and thermal Free Energies -1740.856159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0151 0.0226 5.3838 5.3838

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1859 -154.6563 -121.8229 -15.9745 -0.0049 0.0364

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