GENERAL INFO

Title: 000022063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 1 O 1 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: -721.077565968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7888 4.4476 -0.0110 4.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5656 -49.6807 -57.5908 -10.0649 0.0288 0.0194

JOB |

Energies

Energy Value Units
SCF Done: -721.077529428 Eh
Zero-point correction 0.091619 Eh
Thermal correction to Energy 0.099113 Eh
Thermal correction to Enthalpy 0.100057 Eh
Thermal correction to Gibbs Free Energy 0.058332 Eh
Sum of electronic and zero-point Energies -720.985910 Eh
Sum of electronic and thermal Energies -720.978417 Eh
Sum of electronic and thermal Enthalpies -720.977472 Eh
Sum of electronic and thermal Free Energies -721.019197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2254 4.6346 -0.0137 4.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2927 -50.7213 -57.5904 -9.4700 0.0326 0.0180

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