GENERAL INFO

Title: 000282012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N2O4S
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: -926.716226845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7853 2.2963 0.4802 2.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4550 -66.6300 -74.1413 0.8639 10.0516 0.5266

JOB |

Energies

Energy Value Units
SCF Done: -926.716226450 Eh
Zero-point correction 0.127229 Eh
Thermal correction to Energy 0.140031 Eh
Thermal correction to Enthalpy 0.140975 Eh
Thermal correction to Gibbs Free Energy 0.086964 Eh
Sum of electronic and zero-point Energies -926.588997 Eh
Sum of electronic and thermal Energies -926.576195 Eh
Sum of electronic and thermal Enthalpies -926.575251 Eh
Sum of electronic and thermal Free Energies -926.629262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7575 2.3094 -0.4617 2.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2626 -66.8470 -74.1289 -0.4478 10.0748 -0.2269

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