GENERAL INFO

Title: 000096282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 5 O 2 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: -1415.20594120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3633 2.1680 2.4539 3.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2867 -88.1050 -98.8971 9.6025 -11.9687 3.7969

JOB |

Energies

Energy Value Units
SCF Done: -1415.20593919 Eh
Zero-point correction 0.159736 Eh
Thermal correction to Energy 0.175317 Eh
Thermal correction to Enthalpy 0.176262 Eh
Thermal correction to Gibbs Free Energy 0.117005 Eh
Sum of electronic and zero-point Energies -1415.046203 Eh
Sum of electronic and thermal Energies -1415.030622 Eh
Sum of electronic and thermal Enthalpies -1415.029678 Eh
Sum of electronic and thermal Free Energies -1415.088934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3839 2.1069 2.5033 3.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7797 -87.7818 -98.6547 9.7469 -11.8735 2.9616

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