GENERAL INFO

Title: 000263622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H9NO4S2
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: -1270.43498521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1668 0.1268 -1.1154 1.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5971 -74.8200 -82.7667 -2.4978 18.0928 -4.2955

JOB |

Energies

Energy Value Units
SCF Done: -1270.43497784 Eh
Zero-point correction 0.129580 Eh
Thermal correction to Energy 0.143903 Eh
Thermal correction to Enthalpy 0.144847 Eh
Thermal correction to Gibbs Free Energy 0.089221 Eh
Sum of electronic and zero-point Energies -1270.305398 Eh
Sum of electronic and thermal Energies -1270.291075 Eh
Sum of electronic and thermal Enthalpies -1270.290131 Eh
Sum of electronic and thermal Free Energies -1270.345757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 0.4142 1.0554 1.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3852 -73.9850 -76.4912 6.9887 16.1471 2.3695

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