GENERAL INFO

Title: 000217026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20N4O2S
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: -1235.42503589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0941 -3.6893 -3.7408 8.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8462 -119.0997 -127.0935 -9.0813 -25.5116 -3.8794

JOB |

Energies

Energy Value Units
SCF Done: -1235.42493960 Eh
Zero-point correction 0.315825 Eh
Thermal correction to Energy 0.335296 Eh
Thermal correction to Enthalpy 0.336240 Eh
Thermal correction to Gibbs Free Energy 0.267915 Eh
Sum of electronic and zero-point Energies -1235.109114 Eh
Sum of electronic and thermal Energies -1235.089643 Eh
Sum of electronic and thermal Enthalpies -1235.088699 Eh
Sum of electronic and thermal Free Energies -1235.157024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1350 1.5026 4.9771 8.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7010 -117.9617 -127.9364 -3.6286 26.1149 0.2603

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