GENERAL INFO

Title: 000045629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -724.660544537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3119 0.6405 -1.2357 2.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8821 -49.7216 -57.1730 -1.9053 -1.0945 -1.7204

JOB |

Energies

Energy Value Units
SCF Done: -724.660512768 Eh
Zero-point correction 0.154809 Eh
Thermal correction to Energy 0.165422 Eh
Thermal correction to Enthalpy 0.166366 Eh
Thermal correction to Gibbs Free Energy 0.118075 Eh
Sum of electronic and zero-point Energies -724.505704 Eh
Sum of electronic and thermal Energies -724.495091 Eh
Sum of electronic and thermal Enthalpies -724.494146 Eh
Sum of electronic and thermal Free Energies -724.542437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3290 -0.6299 1.2088 2.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9950 -49.7151 -57.3264 2.3393 1.7626 -1.4037

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