GENERAL INFO

Title: 000213279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3OS
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: -949.382935892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7335 -0.3957 -0.5517 1.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3395 -85.1558 -98.3933 -0.4657 11.4630 -0.3110

JOB |

Energies

Energy Value Units
SCF Done: -949.382949667 Eh
Zero-point correction 0.206210 Eh
Thermal correction to Energy 0.220782 Eh
Thermal correction to Enthalpy 0.221726 Eh
Thermal correction to Gibbs Free Energy 0.162289 Eh
Sum of electronic and zero-point Energies -949.176740 Eh
Sum of electronic and thermal Energies -949.162167 Eh
Sum of electronic and thermal Enthalpies -949.161223 Eh
Sum of electronic and thermal Free Energies -949.220661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7210 -0.5366 0.4653 1.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9095 -97.6531 -84.5733 12.1935 3.6303 -0.1405

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