GENERAL INFO

Title: 000068190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 1 O 3 S 1
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: -795.059007621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3192 1.1302 0.3258 1.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4902 -55.7588 -59.4440 -9.1131 0.8261 1.0940

JOB |

Energies

Energy Value Units
SCF Done: -795.059013042 Eh
Zero-point correction 0.083321 Eh
Thermal correction to Energy 0.093253 Eh
Thermal correction to Enthalpy 0.094197 Eh
Thermal correction to Gibbs Free Energy 0.046766 Eh
Sum of electronic and zero-point Energies -794.975692 Eh
Sum of electronic and thermal Energies -794.965760 Eh
Sum of electronic and thermal Enthalpies -794.964816 Eh
Sum of electronic and thermal Free Energies -795.012247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3989 1.0766 0.0896 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4660 -56.7109 -59.3818 -9.3277 1.0463 -0.1708

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