GENERAL INFO

Title: 000053391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1326.54074861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7179 3.0401 0.6039 3.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0760 -92.9838 -97.3619 5.3921 5.4942 0.8525

JOB |

Energies

Energy Value Units
SCF Done: -1326.54075157 Eh
Zero-point correction 0.130743 Eh
Thermal correction to Energy 0.143953 Eh
Thermal correction to Enthalpy 0.144897 Eh
Thermal correction to Gibbs Free Energy 0.087518 Eh
Sum of electronic and zero-point Energies -1326.410008 Eh
Sum of electronic and thermal Energies -1326.396799 Eh
Sum of electronic and thermal Enthalpies -1326.395855 Eh
Sum of electronic and thermal Free Energies -1326.453234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3457 2.9537 1.4224 3.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0060 -91.9760 -96.3960 2.0492 5.8939 2.7046

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