GENERAL INFO

Title: 000064412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 3 O 4 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: -1455.88183800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5133 0.0038 2.3070 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5055 -99.5043 -91.8333 0.0085 4.8463 0.0126

JOB |

Energies

Energy Value Units
SCF Done: -1455.88183639 Eh
Zero-point correction 0.158180 Eh
Thermal correction to Energy 0.171206 Eh
Thermal correction to Enthalpy 0.172150 Eh
Thermal correction to Gibbs Free Energy 0.120279 Eh
Sum of electronic and zero-point Energies -1455.723656 Eh
Sum of electronic and thermal Energies -1455.710631 Eh
Sum of electronic and thermal Enthalpies -1455.709686 Eh
Sum of electronic and thermal Free Energies -1455.761557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5007 -0.0001 2.3098 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5698 -99.5043 -91.7738 0.0001 -4.6016 -0.0004

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