GENERAL INFO

Title: 000021982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 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: -1591.70183835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0009 0.0029 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7514 -84.7686 -94.4653 0.0075 -0.0028 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1591.70183106 Eh
Zero-point correction 0.146943 Eh
Thermal correction to Energy 0.161553 Eh
Thermal correction to Enthalpy 0.162498 Eh
Thermal correction to Gibbs Free Energy 0.103909 Eh
Sum of electronic and zero-point Energies -1591.554888 Eh
Sum of electronic and thermal Energies -1591.540278 Eh
Sum of electronic and thermal Enthalpies -1591.539334 Eh
Sum of electronic and thermal Free Energies -1591.597922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.0012 -0.0029 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7528 -84.7686 -94.4628 -0.0076 -0.0023 0.0069

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