GENERAL INFO

Title: TS_3_4H_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438870
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C8H14N3O7P
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1343.94573547 Eh

Spin

S^2

S**2 before annihilation = 0.7535

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1977 -2.1918 -1.7113 5.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2479 -103.0941 -103.7636 -3.4210 14.2186 0.1316

JOB |

Energies

Energy Value Units
SCF Done: -1343.94573547 Eh
Zero-point correction 0.251115 Eh
Thermal correction to Energy 0.270265 Eh
Thermal correction to Enthalpy 0.271209 Eh
Thermal correction to Gibbs Free Energy 0.203726 Eh
Sum of electronic and zero-point Energies -1343.694620 Eh
Sum of electronic and thermal Energies -1343.675471 Eh
Sum of electronic and thermal Enthalpies -1343.674526 Eh
Sum of electronic and thermal Free Energies -1343.742010 Eh

Spin

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1977 -2.1918 -1.7113 5.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2479 -103.0941 -103.7636 -3.4211 14.2187 0.1316

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