GENERAL INFO

Title: TS_4H_5H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438865
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: -1343.93028687 Eh

Spin

S^2

S**2 before annihilation = 0.7740

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4209 4.2690 -2.4388 6.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9702 -93.3186 -86.4278 -4.0566 2.5667 -15.7937

JOB |

Energies

Energy Value Units
SCF Done: -1343.93028687 Eh
Zero-point correction 0.250316 Eh
Thermal correction to Energy 0.270237 Eh
Thermal correction to Enthalpy 0.271181 Eh
Thermal correction to Gibbs Free Energy 0.201788 Eh
Sum of electronic and zero-point Energies -1343.679971 Eh
Sum of electronic and thermal Energies -1343.660050 Eh
Sum of electronic and thermal Enthalpies -1343.659106 Eh
Sum of electronic and thermal Free Energies -1343.728499 Eh

Spin

S^2

S**2 before annihilation = 0.7740

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4209 4.2690 -2.4388 6.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9702 -93.3186 -86.4278 -4.0566 2.5667 -15.7937

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