GENERAL INFO

Title: 000068797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 2 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: -798.618930207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4753 -1.8461 0.9950 2.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2267 -59.5060 -62.4860 4.7025 1.3961 1.5060

JOB |

Energies

Energy Value Units
SCF Done: -798.618916385 Eh
Zero-point correction 0.142241 Eh
Thermal correction to Energy 0.151323 Eh
Thermal correction to Enthalpy 0.152267 Eh
Thermal correction to Gibbs Free Energy 0.107653 Eh
Sum of electronic and zero-point Energies -798.476676 Eh
Sum of electronic and thermal Energies -798.467593 Eh
Sum of electronic and thermal Enthalpies -798.466649 Eh
Sum of electronic and thermal Free Energies -798.511264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5903 1.7307 1.0246 2.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1623 -59.5877 -62.6561 5.3535 -0.8754 -1.6116

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