GENERAL INFO

Title: 000208825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9NO3S
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: -873.775581698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0598 3.1332 -3.4681 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9024 -67.3615 -66.4565 6.1903 2.3686 0.4252

JOB |

Energies

Energy Value Units
SCF Done: -873.775571551 Eh
Zero-point correction 0.140531 Eh
Thermal correction to Energy 0.152616 Eh
Thermal correction to Enthalpy 0.153560 Eh
Thermal correction to Gibbs Free Energy 0.100069 Eh
Sum of electronic and zero-point Energies -873.635041 Eh
Sum of electronic and thermal Energies -873.622955 Eh
Sum of electronic and thermal Enthalpies -873.622011 Eh
Sum of electronic and thermal Free Energies -873.675503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5568 -3.0576 3.3459 4.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6554 -67.5893 -66.2747 -6.7138 0.4244 1.8511

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