GENERAL INFO

Title: 000194867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 1 O 3 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: -874.790543043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7621 0.9875 -2.7059 3.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9543 -72.5814 -69.5353 -2.4708 -3.6526 1.6388

JOB |

Energies

Energy Value Units
SCF Done: -874.790536242 Eh
Zero-point correction 0.164774 Eh
Thermal correction to Energy 0.176653 Eh
Thermal correction to Enthalpy 0.177597 Eh
Thermal correction to Gibbs Free Energy 0.126349 Eh
Sum of electronic and zero-point Energies -874.625762 Eh
Sum of electronic and thermal Energies -874.613883 Eh
Sum of electronic and thermal Enthalpies -874.612939 Eh
Sum of electronic and thermal Free Energies -874.664187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 -0.7855 2.8784 3.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6383 -72.4215 -70.4988 2.8465 3.0265 1.6982

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