GENERAL INFO

Title: 000030692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1649.34834638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7530 -1.0668 0.0122 4.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3378 -104.1181 -106.5697 12.6589 -0.0738 0.0193

JOB |

Energies

Energy Value Units
SCF Done: -1649.34835019 Eh
Zero-point correction 0.127596 Eh
Thermal correction to Energy 0.140297 Eh
Thermal correction to Enthalpy 0.141241 Eh
Thermal correction to Gibbs Free Energy 0.085696 Eh
Sum of electronic and zero-point Energies -1649.220754 Eh
Sum of electronic and thermal Energies -1649.208053 Eh
Sum of electronic and thermal Enthalpies -1649.207109 Eh
Sum of electronic and thermal Free Energies -1649.262654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7318 -1.1574 0.0052 4.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4439 -105.4014 -106.5694 13.9793 -0.0288 0.0135

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