GENERAL INFO

Title: 000234630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138055
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: -1662.54148853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 0.5442 -0.0081 0.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2758 -135.1850 -127.2728 0.7121 4.5863 0.1463

JOB |

Energies

Energy Value Units
SCF Done: -1662.54136760 Eh
Zero-point correction 0.194767 Eh
Thermal correction to Energy 0.216502 Eh
Thermal correction to Enthalpy 0.217446 Eh
Thermal correction to Gibbs Free Energy 0.140929 Eh
Sum of electronic and zero-point Energies -1662.346601 Eh
Sum of electronic and thermal Energies -1662.324866 Eh
Sum of electronic and thermal Enthalpies -1662.323922 Eh
Sum of electronic and thermal Free Energies -1662.400438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.5445 0.0047 0.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5593 -135.1346 -116.9816 -0.0008 -18.3633 0.0591

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