GENERAL INFO

Title: 000086412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 O 1 S 2
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: -1288.48858210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6264 -4.0649 0.1255 4.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5544 -87.6663 -91.0840 8.3970 -0.7240 -0.0155

JOB |

Energies

Energy Value Units
SCF Done: -1288.48858878 Eh
Zero-point correction 0.124631 Eh
Thermal correction to Energy 0.135989 Eh
Thermal correction to Enthalpy 0.136933 Eh
Thermal correction to Gibbs Free Energy 0.086129 Eh
Sum of electronic and zero-point Energies -1288.363958 Eh
Sum of electronic and thermal Energies -1288.352600 Eh
Sum of electronic and thermal Enthalpies -1288.351655 Eh
Sum of electronic and thermal Free Energies -1288.402459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9501 3.8391 -0.0105 4.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8884 -85.4717 -91.0898 -9.5200 -0.0200 -0.0446

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