GENERAL INFO

Title: 000238925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145104
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: -797.433919393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.1431 -1.2031 1.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1506 -59.2821 -58.5659 0.2952 0.3742 -3.1464

JOB |

Energies

Energy Value Units
SCF Done: -797.433921631 Eh
Zero-point correction 0.118218 Eh
Thermal correction to Energy 0.126494 Eh
Thermal correction to Enthalpy 0.127438 Eh
Thermal correction to Gibbs Free Energy 0.084366 Eh
Sum of electronic and zero-point Energies -797.315703 Eh
Sum of electronic and thermal Energies -797.307427 Eh
Sum of electronic and thermal Enthalpies -797.306483 Eh
Sum of electronic and thermal Free Energies -797.349556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0876 -0.0043 1.2536 1.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0673 -71.1756 -58.1905 0.0159 -2.8270 0.0212

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