GENERAL INFO

Title: 000117698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 O 3 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: -1249.54567450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5631 1.8901 -1.1148 6.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5257 -81.3769 -76.8055 4.3324 -1.0849 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -1249.54571686 Eh
Zero-point correction 0.123410 Eh
Thermal correction to Energy 0.136751 Eh
Thermal correction to Enthalpy 0.137695 Eh
Thermal correction to Gibbs Free Energy 0.081834 Eh
Sum of electronic and zero-point Energies -1249.422306 Eh
Sum of electronic and thermal Energies -1249.408966 Eh
Sum of electronic and thermal Enthalpies -1249.408022 Eh
Sum of electronic and thermal Free Energies -1249.463883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5984 0.7430 1.9498 6.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0804 -77.0984 -80.2067 -4.8534 5.8649 1.4982

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