GENERAL INFO

Title: 000108840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85721
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: -679.154983602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4130 0.8484 -2.0093 2.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1925 -42.1338 -55.7538 -12.0609 5.0334 0.7212

JOB |

Energies

Energy Value Units
SCF Done: -679.154978920 Eh
Zero-point correction 0.083920 Eh
Thermal correction to Energy 0.092190 Eh
Thermal correction to Enthalpy 0.093134 Eh
Thermal correction to Gibbs Free Energy 0.049558 Eh
Sum of electronic and zero-point Energies -679.071059 Eh
Sum of electronic and thermal Energies -679.062789 Eh
Sum of electronic and thermal Enthalpies -679.061844 Eh
Sum of electronic and thermal Free Energies -679.105420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5526 2.0839 -0.0055 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5186 -52.2856 -44.9188 -10.4880 -8.8226 4.9205

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