GENERAL INFO

Title: 4H_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438869
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C8H14N3O7P
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1343.94983247 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9131 -2.4195 -0.6437 3.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5946 -98.5409 -103.0733 -11.4864 16.3377 -6.1653

JOB |

Energies

Energy Value Units
SCF Done: -1343.94983247 Eh
Zero-point correction 0.250588 Eh
Thermal correction to Energy 0.270604 Eh
Thermal correction to Enthalpy 0.271548 Eh
Thermal correction to Gibbs Free Energy 0.202029 Eh
Sum of electronic and zero-point Energies -1343.699244 Eh
Sum of electronic and thermal Energies -1343.679229 Eh
Sum of electronic and thermal Enthalpies -1343.678285 Eh
Sum of electronic and thermal Free Energies -1343.747804 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9131 -2.4195 -0.6437 3.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5946 -98.5409 -103.0733 -11.4864 16.3377 -6.1653

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