GENERAL INFO

Title: 20U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492939
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C11H16N2O11P2Se
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4447.97791945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3569 6.6777 5.3231 12.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.7160 -240.8508 -224.6565 8.6299 -18.3645 4.4296

JOB |

Energies

Energy Value Units
SCF Done: -4447.97791945 Eh
Zero-point correction 0.312366 Eh
Thermal correction to Energy 0.339557 Eh
Thermal correction to Enthalpy 0.340501 Eh
Thermal correction to Gibbs Free Energy 0.250177 Eh
Sum of electronic and zero-point Energies -4447.665553 Eh
Sum of electronic and thermal Energies -4447.638363 Eh
Sum of electronic and thermal Enthalpies -4447.637419 Eh
Sum of electronic and thermal Free Energies -4447.727742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3569 6.6777 5.3231 12.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.7160 -240.8508 -224.6565 8.6299 -18.3645 4.4296

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