GENERAL INFO

Title: 000239511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5NO2S
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: -796.161726825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1642 2.8913 1.1546 4.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6079 -56.7585 -62.6259 -0.6140 -0.9073 -0.0954

JOB |

Energies

Energy Value Units
SCF Done: -796.161726219 Eh
Zero-point correction 0.094047 Eh
Thermal correction to Energy 0.102735 Eh
Thermal correction to Enthalpy 0.103679 Eh
Thermal correction to Gibbs Free Energy 0.059605 Eh
Sum of electronic and zero-point Energies -796.067679 Eh
Sum of electronic and thermal Energies -796.058991 Eh
Sum of electronic and thermal Enthalpies -796.058047 Eh
Sum of electronic and thermal Free Energies -796.102121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8640 3.2825 -0.8524 4.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7563 -56.5207 -62.3399 0.5650 -0.9888 0.0878

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