GENERAL INFO

Title: 000078471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 4 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: -734.455170471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7908 -2.6855 -0.0087 5.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3035 -54.9357 -57.6134 -3.8977 -0.2285 0.4963

JOB |

Energies

Energy Value Units
SCF Done: -734.455157987 Eh
Zero-point correction 0.102294 Eh
Thermal correction to Energy 0.111119 Eh
Thermal correction to Enthalpy 0.112064 Eh
Thermal correction to Gibbs Free Energy 0.067943 Eh
Sum of electronic and zero-point Energies -734.352864 Eh
Sum of electronic and thermal Energies -734.344039 Eh
Sum of electronic and thermal Enthalpies -734.343094 Eh
Sum of electronic and thermal Free Energies -734.387215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8860 2.5086 0.0041 5.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6238 -54.4016 -57.6427 -3.6549 -0.0389 0.0094

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