GENERAL INFO

Title: TS_4_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438867
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C8H13N3O7P
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: -1343.59628128 Eh

Spin

S^2

S**2 before annihilation = 0.7796

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7657 2.6201 1.0680 2.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6716 -117.5983 -114.8677 -7.6584 -8.4265 6.7962

JOB |

Energies

Energy Value Units
SCF Done: -1343.59628128 Eh
Zero-point correction 0.239081 Eh
Thermal correction to Energy 0.257958 Eh
Thermal correction to Enthalpy 0.258902 Eh
Thermal correction to Gibbs Free Energy 0.192255 Eh
Sum of electronic and zero-point Energies -1343.357200 Eh
Sum of electronic and thermal Energies -1343.338324 Eh
Sum of electronic and thermal Enthalpies -1343.337380 Eh
Sum of electronic and thermal Free Energies -1343.404026 Eh

Spin

S^2

S**2 before annihilation = 0.7796

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7657 2.6201 1.0680 2.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6716 -117.5983 -114.8677 -7.6584 -8.4265 6.7962

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