GENERAL INFO

Title: 000030993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -799.807470268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7006 -0.0081 0.1772 1.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1747 -56.2966 -66.2559 0.1469 -4.9024 -2.7662

JOB |

Energies

Energy Value Units
SCF Done: -799.807457632 Eh
Zero-point correction 0.161287 Eh
Thermal correction to Energy 0.172935 Eh
Thermal correction to Enthalpy 0.173879 Eh
Thermal correction to Gibbs Free Energy 0.122572 Eh
Sum of electronic and zero-point Energies -799.646170 Eh
Sum of electronic and thermal Energies -799.634523 Eh
Sum of electronic and thermal Enthalpies -799.633579 Eh
Sum of electronic and thermal Free Energies -799.684885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6985 -0.0696 -0.1854 1.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9326 -56.1952 -66.2982 -2.0047 -4.4626 -2.4519

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