GENERAL INFO

Title: 000232153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9NO2S
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: -760.352609276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5073 -1.0545 -3.4653 3.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4579 -58.5746 -61.8652 5.0414 6.3178 2.3726

JOB |

Energies

Energy Value Units
SCF Done: -760.352650987 Eh
Zero-point correction 0.131131 Eh
Thermal correction to Energy 0.140103 Eh
Thermal correction to Enthalpy 0.141047 Eh
Thermal correction to Gibbs Free Energy 0.096810 Eh
Sum of electronic and zero-point Energies -760.221520 Eh
Sum of electronic and thermal Energies -760.212548 Eh
Sum of electronic and thermal Enthalpies -760.211604 Eh
Sum of electronic and thermal Free Energies -760.255841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5653 -0.0175 3.5969 3.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8929 -61.0522 -59.0816 -0.0307 7.7791 -0.0219

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