GENERAL INFO

Title: 000277777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177453
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: -796.189072399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5800 3.6438 -0.0012 5.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5413 -74.4748 -59.6870 -0.7104 0.0015 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -796.189063294 Eh
Zero-point correction 0.092143 Eh
Thermal correction to Energy 0.102273 Eh
Thermal correction to Enthalpy 0.103217 Eh
Thermal correction to Gibbs Free Energy 0.055462 Eh
Sum of electronic and zero-point Energies -796.096920 Eh
Sum of electronic and thermal Energies -796.086791 Eh
Sum of electronic and thermal Enthalpies -796.085847 Eh
Sum of electronic and thermal Free Energies -796.133602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3762 -3.8330 -0.0012 5.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7677 -74.7865 -59.6868 -0.1511 -0.0017 -0.0028

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