GENERAL INFO

Title: 000163034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101085
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: -891.705405572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1922 -2.7084 0.0003 4.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4611 -69.6818 -81.8552 3.0794 0.0028 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -891.705420242 Eh
Zero-point correction 0.147860 Eh
Thermal correction to Energy 0.158919 Eh
Thermal correction to Enthalpy 0.159863 Eh
Thermal correction to Gibbs Free Energy 0.111332 Eh
Sum of electronic and zero-point Energies -891.557560 Eh
Sum of electronic and thermal Energies -891.546502 Eh
Sum of electronic and thermal Enthalpies -891.545557 Eh
Sum of electronic and thermal Free Energies -891.594088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4054 -2.4351 -0.0003 4.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9273 -68.2875 -81.8556 -2.9969 0.0021 -0.0004

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