GENERAL INFO

Title: 50U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492949
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C11H16N2O13P2
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: -2198.93423230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2173 -6.2553 -4.9163 13.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0459 -236.6594 -215.5043 -21.6470 10.6642 1.7666

JOB |

Energies

Energy Value Units
SCF Done: -2198.93423230 Eh
Zero-point correction 0.318239 Eh
Thermal correction to Energy 0.346489 Eh
Thermal correction to Enthalpy 0.347433 Eh
Thermal correction to Gibbs Free Energy 0.254477 Eh
Sum of electronic and zero-point Energies -2198.615994 Eh
Sum of electronic and thermal Energies -2198.587743 Eh
Sum of electronic and thermal Enthalpies -2198.586799 Eh
Sum of electronic and thermal Free Energies -2198.679756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2173 -6.2553 -4.9163 13.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0459 -236.6594 -215.5043 -21.6470 10.6642 1.7666

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