GENERAL INFO

Title: 000192875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 O 4 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: -1785.18395424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7790 -1.6937 3.2693 5.2761

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3675 -157.3422 -136.1869 15.8443 18.1615 -5.0027

JOB |

Energies

Energy Value Units
SCF Done: -1785.18391630 Eh
Zero-point correction 0.348671 Eh
Thermal correction to Energy 0.375958 Eh
Thermal correction to Enthalpy 0.376902 Eh
Thermal correction to Gibbs Free Energy 0.287531 Eh
Sum of electronic and zero-point Energies -1784.835245 Eh
Sum of electronic and thermal Energies -1784.807958 Eh
Sum of electronic and thermal Enthalpies -1784.807014 Eh
Sum of electronic and thermal Free Energies -1784.896385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7799 1.7941 -3.2137 5.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2921 -157.7760 -137.1133 -14.5205 -17.3988 -6.1193

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