GENERAL INFO

Title: 74U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492942
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C11H16N2O11P2S
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: -2446.67667258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2292 4.8829 -3.8665 11.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3871 -244.2273 -216.9038 -13.2720 -13.8238 -2.3610

JOB |

Energies

Energy Value Units
SCF Done: -2446.67667258 Eh
Zero-point correction 0.312198 Eh
Thermal correction to Energy 0.339533 Eh
Thermal correction to Enthalpy 0.340477 Eh
Thermal correction to Gibbs Free Energy 0.248997 Eh
Sum of electronic and zero-point Energies -2446.364475 Eh
Sum of electronic and thermal Energies -2446.337140 Eh
Sum of electronic and thermal Enthalpies -2446.336196 Eh
Sum of electronic and thermal Free Energies -2446.427675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2292 4.8829 -3.8665 11.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3871 -244.2273 -216.9038 -13.2720 -13.8238 -2.3610

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