GENERAL INFO

Title: 000251473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8N4OS
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: -848.878785936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4268 2.9367 2.1992 6.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2635 -64.8873 -69.4015 0.0525 13.2078 0.1590

JOB |

Energies

Energy Value Units
SCF Done: -848.878738351 Eh
Zero-point correction 0.135783 Eh
Thermal correction to Energy 0.146144 Eh
Thermal correction to Enthalpy 0.147088 Eh
Thermal correction to Gibbs Free Energy 0.099807 Eh
Sum of electronic and zero-point Energies -848.742955 Eh
Sum of electronic and thermal Energies -848.732594 Eh
Sum of electronic and thermal Enthalpies -848.731650 Eh
Sum of electronic and thermal Free Energies -848.778931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3340 3.6486 1.0746 6.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0195 -65.9177 -62.9088 -7.8120 11.2329 -0.5972

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