GENERAL INFO

Title: TS_air_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438874
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C10H19N3O7P
Calculation type: Geometry optimization TS
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: -1423.30303882 Eh

Spin

S^2

S**2 before annihilation = 0.7593

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6149 -2.7767 -0.1808 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7359 -136.0784 -140.2580 16.6328 -3.1347 2.5576

JOB |

Energies

Energy Value Units
SCF Done: -1423.30303882 Eh
Zero-point correction 0.315574 Eh
Thermal correction to Energy 0.337932 Eh
Thermal correction to Enthalpy 0.338876 Eh
Thermal correction to Gibbs Free Energy 0.261919 Eh
Sum of electronic and zero-point Energies -1422.987465 Eh
Sum of electronic and thermal Energies -1422.965107 Eh
Sum of electronic and thermal Enthalpies -1422.964162 Eh
Sum of electronic and thermal Free Energies -1423.041120 Eh

Spin

S^2

S**2 before annihilation = 0.7593

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6149 -2.7766 -0.1808 3.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7359 -136.0784 -140.2580 16.6328 -3.1347 2.5576

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