GENERAL INFO

Title: 000083306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 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: -965.554164917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4408 -0.0255 1.6468 1.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7597 -76.2683 -81.5078 -0.1562 0.3942 0.0154

JOB |

Energies

Energy Value Units
SCF Done: -965.554159382 Eh
Zero-point correction 0.126899 Eh
Thermal correction to Energy 0.139056 Eh
Thermal correction to Enthalpy 0.140000 Eh
Thermal correction to Gibbs Free Energy 0.085304 Eh
Sum of electronic and zero-point Energies -965.427260 Eh
Sum of electronic and thermal Energies -965.415103 Eh
Sum of electronic and thermal Enthalpies -965.414159 Eh
Sum of electronic and thermal Free Energies -965.468855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4102 0.0177 1.6547 1.7048

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8868 -76.2680 -81.2405 0.0180 -1.6838 0.0005

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