GENERAL INFO

Title: 000041055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -891.719730564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1541 -1.5394 -0.0006 2.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3381 -69.3809 -82.0786 -1.2449 0.0042 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -891.719743920 Eh
Zero-point correction 0.148050 Eh
Thermal correction to Energy 0.158957 Eh
Thermal correction to Enthalpy 0.159901 Eh
Thermal correction to Gibbs Free Energy 0.111695 Eh
Sum of electronic and zero-point Energies -891.571694 Eh
Sum of electronic and thermal Energies -891.560787 Eh
Sum of electronic and thermal Enthalpies -891.559843 Eh
Sum of electronic and thermal Free Energies -891.608049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0087 -1.7246 -0.0006 2.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1149 -69.3141 -82.0792 -0.1744 0.0035 0.0009

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