GENERAL INFO

Title: 000272930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N2O3S
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: -851.584105044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0492 -2.1064 2.2284 5.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2688 -61.8245 -62.3106 12.0089 9.6442 4.9891

JOB |

Energies

Energy Value Units
SCF Done: -851.584089559 Eh
Zero-point correction 0.123249 Eh
Thermal correction to Energy 0.134851 Eh
Thermal correction to Enthalpy 0.135795 Eh
Thermal correction to Gibbs Free Energy 0.085717 Eh
Sum of electronic and zero-point Energies -851.460840 Eh
Sum of electronic and thermal Energies -851.449238 Eh
Sum of electronic and thermal Enthalpies -851.448294 Eh
Sum of electronic and thermal Free Energies -851.498373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0520 -0.8494 -2.9431 5.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5302 -58.5251 -66.8987 -15.0541 3.4710 -2.9402

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