GENERAL INFO

Title: 000143666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77782
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: -721.054418663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8923 -2.0126 -0.0019 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4738 -57.6344 -54.0833 0.1880 -0.0025 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -721.054422920 Eh
Zero-point correction 0.088993 Eh
Thermal correction to Energy 0.097810 Eh
Thermal correction to Enthalpy 0.098754 Eh
Thermal correction to Gibbs Free Energy 0.053985 Eh
Sum of electronic and zero-point Energies -720.965430 Eh
Sum of electronic and thermal Energies -720.956613 Eh
Sum of electronic and thermal Enthalpies -720.955669 Eh
Sum of electronic and thermal Free Energies -721.000438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6973 -2.3517 -0.0007 4.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6217 -57.6570 -54.0831 2.0082 -0.0021 -0.0007

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