GENERAL INFO

Title: 02U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492941
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H18N2O11P2S
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: -2485.94443518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0105 3.3644 -0.2105 11.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.0932 -244.7599 -226.3953 5.2868 -17.6331 24.8373

JOB |

Energies

Energy Value Units
SCF Done: -2485.94443518 Eh
Zero-point correction 0.340130 Eh
Thermal correction to Energy 0.369265 Eh
Thermal correction to Enthalpy 0.370209 Eh
Thermal correction to Gibbs Free Energy 0.274115 Eh
Sum of electronic and zero-point Energies -2485.604305 Eh
Sum of electronic and thermal Energies -2485.575170 Eh
Sum of electronic and thermal Enthalpies -2485.574226 Eh
Sum of electronic and thermal Free Energies -2485.670320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0105 3.3644 -0.2105 11.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.0932 -244.7599 -226.3953 5.2868 -17.6331 24.8373

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