GENERAL INFO

Title: 000126835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 1 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: -1175.51125348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6138 -5.1869 0.5384 6.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8514 -78.6243 -74.6169 9.3340 -0.5847 -0.0686

JOB |

Energies

Energy Value Units
SCF Done: -1175.51123437 Eh
Zero-point correction 0.130569 Eh
Thermal correction to Energy 0.141798 Eh
Thermal correction to Enthalpy 0.142743 Eh
Thermal correction to Gibbs Free Energy 0.091769 Eh
Sum of electronic and zero-point Energies -1175.380665 Eh
Sum of electronic and thermal Energies -1175.369436 Eh
Sum of electronic and thermal Enthalpies -1175.368492 Eh
Sum of electronic and thermal Free Energies -1175.419465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4696 5.3175 0.4788 6.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5585 -80.1536 -74.5382 11.0353 0.8651 0.4255

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