GENERAL INFO

Title: 000198469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119360
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: -891.706263109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2394 -0.1185 -0.0212 2.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2543 -73.7376 -81.8692 7.5790 -0.3970 -0.1816

JOB |

Energies

Energy Value Units
SCF Done: -891.706288975 Eh
Zero-point correction 0.147818 Eh
Thermal correction to Energy 0.158944 Eh
Thermal correction to Enthalpy 0.159888 Eh
Thermal correction to Gibbs Free Energy 0.111252 Eh
Sum of electronic and zero-point Energies -891.558471 Eh
Sum of electronic and thermal Energies -891.547345 Eh
Sum of electronic and thermal Enthalpies -891.546401 Eh
Sum of electronic and thermal Free Energies -891.595037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2282 0.2530 0.0000 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1553 -74.4462 -81.8763 5.7757 -0.0144 0.0167

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