GENERAL INFO

Title: 000079573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 O 2 S 2
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: -1634.72390994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0254 -4.8643 4.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7805 -110.4728 -125.8623 -2.9223 0.0367 -0.0891

JOB |

Energies

Energy Value Units
SCF Done: -1634.72390714 Eh
Zero-point correction 0.342072 Eh
Thermal correction to Energy 0.364851 Eh
Thermal correction to Enthalpy 0.365795 Eh
Thermal correction to Gibbs Free Energy 0.285973 Eh
Sum of electronic and zero-point Energies -1634.381835 Eh
Sum of electronic and thermal Energies -1634.359056 Eh
Sum of electronic and thermal Enthalpies -1634.358112 Eh
Sum of electronic and thermal Free Energies -1634.437935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 4.8641 -0.0105 4.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9801 -126.8838 -110.2691 -0.0349 -0.2962 0.0409

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