GENERAL INFO

Title: 000085081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 S 1
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: -679.159169569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1842 0.5764 -1.4375 9.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5261 -44.0016 -50.2795 -0.8246 0.1307 0.0329

JOB |

Energies

Energy Value Units
SCF Done: -679.159137103 Eh
Zero-point correction 0.083856 Eh
Thermal correction to Energy 0.092239 Eh
Thermal correction to Enthalpy 0.093183 Eh
Thermal correction to Gibbs Free Energy 0.049726 Eh
Sum of electronic and zero-point Energies -679.075281 Eh
Sum of electronic and thermal Energies -679.066899 Eh
Sum of electronic and thermal Enthalpies -679.065954 Eh
Sum of electronic and thermal Free Energies -679.109412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6962 3.3356 0.0046 9.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6332 -44.3589 -50.3173 -2.7939 0.0435 -0.0090

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