GENERAL INFO

Title: 000214663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N4O2S
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: -885.710323942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8345 2.4360 -1.7844 5.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8986 -72.9421 -69.5071 -1.8933 0.4235 0.2583

JOB |

Energies

Energy Value Units
SCF Done: -885.710322695 Eh
Zero-point correction 0.126616 Eh
Thermal correction to Energy 0.139441 Eh
Thermal correction to Enthalpy 0.140385 Eh
Thermal correction to Gibbs Free Energy 0.084709 Eh
Sum of electronic and zero-point Energies -885.583707 Eh
Sum of electronic and thermal Energies -885.570882 Eh
Sum of electronic and thermal Enthalpies -885.569938 Eh
Sum of electronic and thermal Free Energies -885.625614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6229 -2.7657 -1.8627 5.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6619 -72.2327 -69.5704 -2.4248 -0.1038 0.2205

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