GENERAL INFO

Title: 01G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492907
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C14H21N5O11P2
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

JOB |

Energies

Energy Value Units
SCF Done: -2330.01530082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.8938 -10.0446 -1.3765 28.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.5553 -276.7822 -198.7519 -44.3389 -40.3128 13.7114

JOB |

Energies

Energy Value Units
SCF Done: -2330.01530082 Eh
Zero-point correction 0.401061 Eh
Thermal correction to Energy 0.433538 Eh
Thermal correction to Enthalpy 0.434482 Eh
Thermal correction to Gibbs Free Energy 0.331171 Eh
Sum of electronic and zero-point Energies -2329.614240 Eh
Sum of electronic and thermal Energies -2329.581763 Eh
Sum of electronic and thermal Enthalpies -2329.580819 Eh
Sum of electronic and thermal Free Energies -2329.684130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.8938 -10.0446 -1.3765 28.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.5553 -276.7822 -198.7519 -44.3389 -40.3128 13.7114

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