GENERAL INFO

Title: 2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438872
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C8H14N3O7P
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1343.95071527 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5797 4.8875 1.5205 5.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1045 -112.7846 -109.5392 9.4652 7.9585 -7.8382

JOB |

Energies

Energy Value Units
SCF Done: -1343.95071527 Eh
Zero-point correction 0.253337 Eh
Thermal correction to Energy 0.272410 Eh
Thermal correction to Enthalpy 0.273354 Eh
Thermal correction to Gibbs Free Energy 0.204822 Eh
Sum of electronic and zero-point Energies -1343.697378 Eh
Sum of electronic and thermal Energies -1343.678305 Eh
Sum of electronic and thermal Enthalpies -1343.677361 Eh
Sum of electronic and thermal Free Energies -1343.745893 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5797 4.8875 1.5205 5.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1045 -112.7846 -109.5392 9.4652 7.9585 -7.8382

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