GENERAL INFO

Title: 3U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492934
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H18N2O12P2
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: -2163.02175990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0996 5.4309 -4.3361 12.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.1928 -238.2331 -214.9615 -14.3373 -20.2016 -2.6458

JOB |

Energies

Energy Value Units
SCF Done: -2163.02175990 Eh
Zero-point correction 0.342874 Eh
Thermal correction to Energy 0.371332 Eh
Thermal correction to Enthalpy 0.372277 Eh
Thermal correction to Gibbs Free Energy 0.279460 Eh
Sum of electronic and zero-point Energies -2162.678886 Eh
Sum of electronic and thermal Energies -2162.650427 Eh
Sum of electronic and thermal Enthalpies -2162.649483 Eh
Sum of electronic and thermal Free Energies -2162.742300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0996 5.4309 -4.3361 12.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.1928 -238.2331 -214.9615 -14.3373 -20.2016 -2.6458

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