GENERAL INFO

Title: 000143789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -796.209024619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5303 -5.7342 1.3609 6.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2888 -61.5993 -56.0918 -5.1269 -0.2366 0.2071

JOB |

Energies

Energy Value Units
SCF Done: -796.209043214 Eh
Zero-point correction 0.096273 Eh
Thermal correction to Energy 0.104871 Eh
Thermal correction to Enthalpy 0.105815 Eh
Thermal correction to Gibbs Free Energy 0.060620 Eh
Sum of electronic and zero-point Energies -796.112770 Eh
Sum of electronic and thermal Energies -796.104173 Eh
Sum of electronic and thermal Enthalpies -796.103229 Eh
Sum of electronic and thermal Free Energies -796.148423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9952 -4.8877 1.1332 6.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3257 -64.6222 -56.0376 -8.4956 1.1024 0.4946

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