GENERAL INFO

Title: 000096283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 3 S 2
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: -1435.06543759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2152 2.4373 -1.4815 3.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6849 -82.2807 -104.1796 4.2148 7.3927 -2.6434

JOB |

Energies

Energy Value Units
SCF Done: -1435.06543550 Eh
Zero-point correction 0.147075 Eh
Thermal correction to Energy 0.162462 Eh
Thermal correction to Enthalpy 0.163406 Eh
Thermal correction to Gibbs Free Energy 0.104566 Eh
Sum of electronic and zero-point Energies -1434.918360 Eh
Sum of electronic and thermal Energies -1434.902974 Eh
Sum of electronic and thermal Enthalpies -1434.902030 Eh
Sum of electronic and thermal Free Energies -1434.960869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9855 -2.5054 -1.5368 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1050 -81.9580 -104.9170 3.1692 -6.9067 2.5787

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