GENERAL INFO

Title: 3_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438871
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: -1343.94679271 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1839 -2.9528 1.5635 5.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2595 -97.6176 -102.5561 -15.7579 -5.5790 5.5939

JOB |

Energies

Energy Value Units
SCF Done: -1343.94679271 Eh
Zero-point correction 0.252506 Eh
Thermal correction to Energy 0.271854 Eh
Thermal correction to Enthalpy 0.272798 Eh
Thermal correction to Gibbs Free Energy 0.205319 Eh
Sum of electronic and zero-point Energies -1343.694287 Eh
Sum of electronic and thermal Energies -1343.674939 Eh
Sum of electronic and thermal Enthalpies -1343.673994 Eh
Sum of electronic and thermal Free Energies -1343.741474 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1839 -2.9528 1.5635 5.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2595 -97.6176 -102.5561 -15.7579 -5.5790 5.5939

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