GENERAL INFO

Title: 000017428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 2 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: -1348.64398316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6398 4.2550 -0.0105 6.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8075 -92.5604 -107.0738 -17.4189 0.0473 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -1348.64397533 Eh
Zero-point correction 0.161679 Eh
Thermal correction to Energy 0.175004 Eh
Thermal correction to Enthalpy 0.175949 Eh
Thermal correction to Gibbs Free Energy 0.119626 Eh
Sum of electronic and zero-point Energies -1348.482297 Eh
Sum of electronic and thermal Energies -1348.468971 Eh
Sum of electronic and thermal Enthalpies -1348.468027 Eh
Sum of electronic and thermal Free Energies -1348.524349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5729 4.3268 -0.0165 6.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1770 -91.3477 -107.0737 -14.9168 0.0489 -0.0234

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