GENERAL INFO

Title: 000194511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 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: -1362.73922067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 -0.0671 -1.3684 1.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1817 -91.9928 -81.3366 1.7605 -0.2926 0.6242

JOB |

Energies

Energy Value Units
SCF Done: -1362.73918261 Eh
Zero-point correction 0.134576 Eh
Thermal correction to Energy 0.148415 Eh
Thermal correction to Enthalpy 0.149359 Eh
Thermal correction to Gibbs Free Energy 0.091780 Eh
Sum of electronic and zero-point Energies -1362.604606 Eh
Sum of electronic and thermal Energies -1362.590768 Eh
Sum of electronic and thermal Enthalpies -1362.589824 Eh
Sum of electronic and thermal Free Energies -1362.647403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 0.0038 -1.3699 1.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7439 -92.4658 -81.0927 1.3097 0.0255 0.0289

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