GENERAL INFO

Title: 000290119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3N3O2S2
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: -1226.11807440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1569 -1.3326 -0.2622 6.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5412 -78.2052 -70.4426 2.7193 -0.8519 0.7364

JOB |

Energies

Energy Value Units
SCF Done: -1226.11807112 Eh
Zero-point correction 0.069928 Eh
Thermal correction to Energy 0.080134 Eh
Thermal correction to Enthalpy 0.081079 Eh
Thermal correction to Gibbs Free Energy 0.032704 Eh
Sum of electronic and zero-point Energies -1226.048143 Eh
Sum of electronic and thermal Energies -1226.037937 Eh
Sum of electronic and thermal Enthalpies -1226.036993 Eh
Sum of electronic and thermal Free Energies -1226.085367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2047 -1.1187 -0.0032 6.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5969 -78.6054 -70.4398 4.8226 -0.0076 -0.0052

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