GENERAL INFO

Title: 000289187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N4O2S
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: -883.432997397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3180 -0.2364 -0.0402 5.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7803 -61.1934 -63.8050 -1.2266 -0.0971 0.0221

JOB |

Energies

Energy Value Units
SCF Done: -883.433003173 Eh
Zero-point correction 0.085945 Eh
Thermal correction to Energy 0.095651 Eh
Thermal correction to Enthalpy 0.096596 Eh
Thermal correction to Gibbs Free Energy 0.050133 Eh
Sum of electronic and zero-point Energies -883.347059 Eh
Sum of electronic and thermal Energies -883.337352 Eh
Sum of electronic and thermal Enthalpies -883.336408 Eh
Sum of electronic and thermal Free Energies -883.382871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3064 -0.4252 0.0002 5.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2468 -61.4125 -63.8047 -2.4359 0.0034 0.0007

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