GENERAL INFO

Title: 000127427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -1249.29625742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1613 -1.9923 2.7312 4.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4071 -83.5269 -82.2592 0.0199 10.2441 -4.5698

JOB |

Energies

Energy Value Units
SCF Done: -1249.29629736 Eh
Zero-point correction 0.106148 Eh
Thermal correction to Energy 0.117735 Eh
Thermal correction to Enthalpy 0.118679 Eh
Thermal correction to Gibbs Free Energy 0.067859 Eh
Sum of electronic and zero-point Energies -1249.190150 Eh
Sum of electronic and thermal Energies -1249.178562 Eh
Sum of electronic and thermal Enthalpies -1249.177618 Eh
Sum of electronic and thermal Free Energies -1249.228438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8241 -2.5183 2.6656 4.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1792 -80.9334 -84.7132 1.5990 9.5273 -4.3706

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