GENERAL INFO

Title: 621A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492855
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N5O10P2S
Calculation type: Geometry optimization Minimum
Method(s): M062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2652.96703469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.0684 -5.3150 -5.0698 28.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5940 -294.4396 -226.4100 6.8061 17.9251 -4.6247

JOB |

Energies

Energy Value Units
SCF Done: -2652.96703469 Eh
Zero-point correction 0.396780 Eh
Thermal correction to Energy 0.430157 Eh
Thermal correction to Enthalpy 0.431101 Eh
Thermal correction to Gibbs Free Energy 0.324476 Eh
Sum of electronic and zero-point Energies -2652.570255 Eh
Sum of electronic and thermal Energies -2652.536878 Eh
Sum of electronic and thermal Enthalpies -2652.535934 Eh
Sum of electronic and thermal Free Energies -2652.642559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-27.0684 -5.3150 -5.0698 28.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5940 -294.4396 -226.4100 6.8061 17.9251 -4.6247

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