GENERAL INFO

Title: 000234149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N4O6S2
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: -1662.54334761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.9397 0.0007 2.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0339 -135.8590 -123.6094 0.0064 20.0391 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1662.54338614 Eh
Zero-point correction 0.194481 Eh
Thermal correction to Energy 0.216856 Eh
Thermal correction to Enthalpy 0.217800 Eh
Thermal correction to Gibbs Free Energy 0.138282 Eh
Sum of electronic and zero-point Energies -1662.348905 Eh
Sum of electronic and thermal Energies -1662.326530 Eh
Sum of electronic and thermal Enthalpies -1662.325586 Eh
Sum of electronic and thermal Free Energies -1662.405104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.9397 -0.0004 2.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8752 -137.2407 -129.7709 0.0002 17.9747 0.0003

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