GENERAL INFO

Title: 0C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492886
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H19N3O11P2
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: -2143.13580362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.5377 -4.1247 2.7881 21.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0671 -270.3766 -199.8287 21.2991 29.8793 -6.1444

JOB |

Energies

Energy Value Units
SCF Done: -2143.13580362 Eh
Zero-point correction 0.353952 Eh
Thermal correction to Energy 0.383036 Eh
Thermal correction to Enthalpy 0.383980 Eh
Thermal correction to Gibbs Free Energy 0.288578 Eh
Sum of electronic and zero-point Energies -2142.781852 Eh
Sum of electronic and thermal Energies -2142.752768 Eh
Sum of electronic and thermal Enthalpies -2142.751824 Eh
Sum of electronic and thermal Free Energies -2142.847226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.5377 -4.1247 2.7881 21.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0671 -270.3766 -199.8287 21.2991 29.8793 -6.1444

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