GENERAL INFO

Title: 000188242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 2 S 1
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: -797.397621641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2785 1.6115 -0.8856 2.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4535 -65.9004 -60.2284 -13.2177 -2.9774 -1.9624

JOB |

Energies

Energy Value Units
SCF Done: -797.397603137 Eh
Zero-point correction 0.117790 Eh
Thermal correction to Energy 0.126621 Eh
Thermal correction to Enthalpy 0.127565 Eh
Thermal correction to Gibbs Free Energy 0.082829 Eh
Sum of electronic and zero-point Energies -797.279813 Eh
Sum of electronic and thermal Energies -797.270982 Eh
Sum of electronic and thermal Enthalpies -797.270038 Eh
Sum of electronic and thermal Free Energies -797.314774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2961 -1.2349 1.3457 2.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2716 -63.6052 -59.1963 15.1566 0.3126 0.7632

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