GENERAL INFO

Title: 000100579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 1 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: -723.360465965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8743 -6.3943 0.6806 7.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5675 -60.5776 -54.3808 -2.9444 0.8252 1.4551

JOB |

Energies

Energy Value Units
SCF Done: -723.360442454 Eh
Zero-point correction 0.131638 Eh
Thermal correction to Energy 0.142181 Eh
Thermal correction to Enthalpy 0.143126 Eh
Thermal correction to Gibbs Free Energy 0.093985 Eh
Sum of electronic and zero-point Energies -723.228804 Eh
Sum of electronic and thermal Energies -723.218261 Eh
Sum of electronic and thermal Enthalpies -723.217317 Eh
Sum of electronic and thermal Free Energies -723.266457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0752 -6.2638 -0.7194 7.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9931 -60.4333 -54.7658 0.1231 1.3739 -2.1654

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