GENERAL INFO

Title: 3C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492880
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: -2143.13610327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4957 -5.6899 -4.1525 15.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3646 -238.9174 -220.7088 -22.8842 19.6773 1.1434

JOB |

Energies

Energy Value Units
SCF Done: -2143.13610327 Eh
Zero-point correction 0.355449 Eh
Thermal correction to Energy 0.383960 Eh
Thermal correction to Enthalpy 0.384905 Eh
Thermal correction to Gibbs Free Energy 0.291950 Eh
Sum of electronic and zero-point Energies -2142.780654 Eh
Sum of electronic and thermal Energies -2142.752143 Eh
Sum of electronic and thermal Enthalpies -2142.751199 Eh
Sum of electronic and thermal Free Energies -2142.844153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4957 -5.6899 -4.1525 15.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3646 -238.9174 -220.7088 -22.8842 19.6773 1.1433

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