GENERAL INFO

Title: 000182409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114891
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: -1288.48398137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1865 -0.7052 -0.3978 4.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2713 -89.3914 -91.3042 7.6848 6.4878 0.7073

JOB |

Energies

Energy Value Units
SCF Done: -1288.48399358 Eh
Zero-point correction 0.125565 Eh
Thermal correction to Energy 0.137583 Eh
Thermal correction to Enthalpy 0.138528 Eh
Thermal correction to Gibbs Free Energy 0.086032 Eh
Sum of electronic and zero-point Energies -1288.358429 Eh
Sum of electronic and thermal Energies -1288.346410 Eh
Sum of electronic and thermal Enthalpies -1288.345466 Eh
Sum of electronic and thermal Free Energies -1288.397961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2350 0.4896 -0.0856 4.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4889 -90.5025 -91.4019 11.6472 -2.6318 0.3272

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