GENERAL INFO

Title: 000148886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 2 O 6 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: -1515.22390082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0517 0.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8618 -92.2302 -105.8667 -43.5478 0.0832 -0.0284

JOB |

Energies

Energy Value Units
SCF Done: -1515.22389945 Eh
Zero-point correction 0.183844 Eh
Thermal correction to Energy 0.202375 Eh
Thermal correction to Enthalpy 0.203319 Eh
Thermal correction to Gibbs Free Energy 0.133109 Eh
Sum of electronic and zero-point Energies -1515.040056 Eh
Sum of electronic and thermal Energies -1515.021524 Eh
Sum of electronic and thermal Enthalpies -1515.020580 Eh
Sum of electronic and thermal Free Energies -1515.090791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0517 0.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4348 -92.6571 -105.8675 -43.6859 -0.0339 0.0097

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