GENERAL INFO

Title: 000116352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -1595.58489196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9445 -4.5325 -2.9547 7.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8997 -132.4757 -128.1931 4.4588 -1.8775 -4.3196

JOB |

Energies

Energy Value Units
SCF Done: -1595.58489346 Eh
Zero-point correction 0.310435 Eh
Thermal correction to Energy 0.333971 Eh
Thermal correction to Enthalpy 0.334915 Eh
Thermal correction to Gibbs Free Energy 0.253940 Eh
Sum of electronic and zero-point Energies -1595.274458 Eh
Sum of electronic and thermal Energies -1595.250922 Eh
Sum of electronic and thermal Enthalpies -1595.249978 Eh
Sum of electronic and thermal Free Energies -1595.330954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9371 4.3905 3.1730 7.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9457 -133.3976 -128.0750 -4.9831 2.7592 -4.7817

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