GENERAL INFO

Title: AIR_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438875
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C10H19N3O7P
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1423.33014506 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8553 -1.5717 1.0608 3.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8068 -140.3996 -136.4770 16.2605 -6.1454 7.9611

JOB |

Energies

Energy Value Units
SCF Done: -1423.33014506 Eh
Zero-point correction 0.320110 Eh
Thermal correction to Energy 0.343290 Eh
Thermal correction to Enthalpy 0.344234 Eh
Thermal correction to Gibbs Free Energy 0.265251 Eh
Sum of electronic and zero-point Energies -1423.010035 Eh
Sum of electronic and thermal Energies -1422.986855 Eh
Sum of electronic and thermal Enthalpies -1422.985911 Eh
Sum of electronic and thermal Free Energies -1423.064894 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8553 -1.5717 1.0608 3.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8068 -140.3996 -136.4770 16.2605 -6.1454 7.9612

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