GENERAL INFO

Title: 000130630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 10 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: -1325.70982627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8523 -2.6689 -1.3999 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5507 -69.0045 -81.0701 -9.7168 17.4726 11.0126

JOB |

Energies

Energy Value Units
SCF Done: -1325.70981440 Eh
Zero-point correction 0.143378 Eh
Thermal correction to Energy 0.159994 Eh
Thermal correction to Enthalpy 0.160939 Eh
Thermal correction to Gibbs Free Energy 0.098523 Eh
Sum of electronic and zero-point Energies -1325.566436 Eh
Sum of electronic and thermal Energies -1325.549820 Eh
Sum of electronic and thermal Enthalpies -1325.548876 Eh
Sum of electronic and thermal Free Energies -1325.611292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2245 2.8569 -0.3851 3.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1596 -65.6525 -81.1833 -9.3761 -15.6324 -6.3675

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