GENERAL INFO

Title: 000195373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 2 O 1 S 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1687.98494963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5200 3.7689 0.0030 7.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1011 -83.5731 -101.4606 11.6681 0.0761 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1687.98495610 Eh
Zero-point correction 0.158335 Eh
Thermal correction to Energy 0.172763 Eh
Thermal correction to Enthalpy 0.173707 Eh
Thermal correction to Gibbs Free Energy 0.115205 Eh
Sum of electronic and zero-point Energies -1687.826621 Eh
Sum of electronic and thermal Energies -1687.812193 Eh
Sum of electronic and thermal Enthalpies -1687.811249 Eh
Sum of electronic and thermal Free Energies -1687.869751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7123 5.1897 0.0067 7.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9915 -82.0908 -101.4608 9.6553 0.0460 -0.0034

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