GENERAL INFO

Title: 000065826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 9 O 2 S 3
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: -2226.97107356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7087 -1.7087 5.5128 8.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7785 -149.4948 -162.5489 19.3635 -8.4180 4.7896

JOB |

Energies

Energy Value Units
SCF Done: -2226.97106868 Eh
Zero-point correction 0.300796 Eh
Thermal correction to Energy 0.326484 Eh
Thermal correction to Enthalpy 0.327428 Eh
Thermal correction to Gibbs Free Energy 0.245244 Eh
Sum of electronic and zero-point Energies -2226.670273 Eh
Sum of electronic and thermal Energies -2226.644585 Eh
Sum of electronic and thermal Enthalpies -2226.643641 Eh
Sum of electronic and thermal Free Energies -2226.725825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5955 -2.8424 3.5419 8.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4734 -150.1075 -160.5593 -20.3935 -4.2560 -0.3959

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