GENERAL INFO

Title: 000284728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179677
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: -796.220596316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5122 -0.1531 0.0008 2.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4256 -59.0384 -59.8158 3.6939 0.0026 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -796.220601203 Eh
Zero-point correction 0.094163 Eh
Thermal correction to Energy 0.102953 Eh
Thermal correction to Enthalpy 0.103897 Eh
Thermal correction to Gibbs Free Energy 0.059575 Eh
Sum of electronic and zero-point Energies -796.126438 Eh
Sum of electronic and thermal Energies -796.117649 Eh
Sum of electronic and thermal Enthalpies -796.116704 Eh
Sum of electronic and thermal Free Energies -796.161027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4857 0.3934 0.0004 2.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8640 -59.5770 -59.8156 2.6778 -0.0014 0.0032

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