GENERAL INFO

Title: 000047318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1611.32255757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0242 -0.0641 -0.1570 5.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7797 -97.6854 -98.9512 -4.7929 -4.6085 0.9960

JOB |

Energies

Energy Value Units
SCF Done: -1611.32259756 Eh
Zero-point correction 0.124165 Eh
Thermal correction to Energy 0.136210 Eh
Thermal correction to Enthalpy 0.137154 Eh
Thermal correction to Gibbs Free Energy 0.084369 Eh
Sum of electronic and zero-point Energies -1611.198433 Eh
Sum of electronic and thermal Energies -1611.186388 Eh
Sum of electronic and thermal Enthalpies -1611.185443 Eh
Sum of electronic and thermal Free Energies -1611.238229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0253 0.1332 0.0075 5.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0388 -97.0726 -99.4390 -5.2705 0.0637 0.0233

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