GENERAL INFO

Title: 000037258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 O 7 P 2 S 1
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: -2294.89283935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0585 4.9157 -1.3385 7.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6039 -167.8616 -192.9309 0.8945 7.5539 -4.5715

JOB |

Energies

Energy Value Units
SCF Done: -2294.89284964 Eh
Zero-point correction 0.359324 Eh
Thermal correction to Energy 0.387517 Eh
Thermal correction to Enthalpy 0.388461 Eh
Thermal correction to Gibbs Free Energy 0.299317 Eh
Sum of electronic and zero-point Energies -2294.533525 Eh
Sum of electronic and thermal Energies -2294.505333 Eh
Sum of electronic and thermal Enthalpies -2294.504389 Eh
Sum of electronic and thermal Free Energies -2294.593533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1814 -3.4380 3.5888 7.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1670 -178.9750 -181.7341 -5.9397 -4.4301 -13.6027

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