GENERAL INFO

Title: 000249590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO2S
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: -797.422776336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7920 -5.2976 1.0392 6.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2269 -65.0195 -58.5037 -3.3826 -1.0595 -0.5662

JOB |

Energies

Energy Value Units
SCF Done: -797.422793922 Eh
Zero-point correction 0.118207 Eh
Thermal correction to Energy 0.127302 Eh
Thermal correction to Enthalpy 0.128246 Eh
Thermal correction to Gibbs Free Energy 0.082758 Eh
Sum of electronic and zero-point Energies -797.304587 Eh
Sum of electronic and thermal Energies -797.295492 Eh
Sum of electronic and thermal Enthalpies -797.294548 Eh
Sum of electronic and thermal Free Energies -797.340036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6679 -5.9240 1.1454 6.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5859 -61.8622 -58.5067 -1.6355 -1.4513 -0.5040

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