GENERAL INFO

Title: 000179401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110117
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: -965.649001646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4989 -4.4058 -0.1805 5.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5642 -81.1613 -82.3880 5.6383 -0.2676 -0.1324

JOB |

Energies

Energy Value Units
SCF Done: -965.649002955 Eh
Zero-point correction 0.128296 Eh
Thermal correction to Energy 0.139701 Eh
Thermal correction to Enthalpy 0.140645 Eh
Thermal correction to Gibbs Free Energy 0.090211 Eh
Sum of electronic and zero-point Energies -965.520707 Eh
Sum of electronic and thermal Energies -965.509302 Eh
Sum of electronic and thermal Enthalpies -965.508358 Eh
Sum of electronic and thermal Free Energies -965.558792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6801 4.2596 -0.0097 5.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3180 -79.0152 -82.3999 -5.2956 -0.0066 0.0254

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