GENERAL INFO

Title: 000270967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N4OS
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: -1159.28158955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3893 0.7011 1.4281 1.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4408 -119.0625 -117.1311 -8.2724 10.9293 0.7746

JOB |

Energies

Energy Value Units
SCF Done: -1159.28157698 Eh
Zero-point correction 0.292084 Eh
Thermal correction to Energy 0.310980 Eh
Thermal correction to Enthalpy 0.311925 Eh
Thermal correction to Gibbs Free Energy 0.241195 Eh
Sum of electronic and zero-point Energies -1158.989493 Eh
Sum of electronic and thermal Energies -1158.970597 Eh
Sum of electronic and thermal Enthalpies -1158.969652 Eh
Sum of electronic and thermal Free Energies -1159.040382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3667 0.5323 -1.5049 1.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4763 -118.9979 -117.2119 9.5500 9.9648 -0.6959

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