GENERAL INFO

Title: 000007159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 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: -1648.19857323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0630 0.0001 -0.0060 5.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7922 -102.9681 -104.1508 0.0002 0.0239 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1648.19857323 Eh
Zero-point correction 0.108297 Eh
Thermal correction to Energy 0.119388 Eh
Thermal correction to Enthalpy 0.120332 Eh
Thermal correction to Gibbs Free Energy 0.070245 Eh
Sum of electronic and zero-point Energies -1648.090276 Eh
Sum of electronic and thermal Energies -1648.079185 Eh
Sum of electronic and thermal Enthalpies -1648.078241 Eh
Sum of electronic and thermal Free Energies -1648.128328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0630 0.0000 -0.0073 5.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1739 -102.9681 -104.1508 0.0001 -0.0178 -0.0002

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