GENERAL INFO

Title: 000147006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -797.454303334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0388 -4.1063 -1.0863 4.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4513 -60.1693 -58.7058 -7.1982 -4.0470 1.3115

JOB |

Energies

Energy Value Units
SCF Done: -797.454338356 Eh
Zero-point correction 0.128654 Eh
Thermal correction to Energy 0.139894 Eh
Thermal correction to Enthalpy 0.140838 Eh
Thermal correction to Gibbs Free Energy 0.090444 Eh
Sum of electronic and zero-point Energies -797.325685 Eh
Sum of electronic and thermal Energies -797.314444 Eh
Sum of electronic and thermal Enthalpies -797.313500 Eh
Sum of electronic and thermal Free Energies -797.363894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3151 3.9783 -1.2512 4.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1836 -58.6084 -58.7935 -7.4571 3.9787 -1.4386

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