GENERAL INFO

Title: 1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438873
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C10H19N3O7P
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: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1423.33132833 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9838 -1.9860 -0.1636 3.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2988 -139.6927 -139.6336 10.7735 -4.8003 7.7164

JOB |

Energies

Energy Value Units
SCF Done: -1423.33132833 Eh
Zero-point correction 0.319798 Eh
Thermal correction to Energy 0.342455 Eh
Thermal correction to Enthalpy 0.343399 Eh
Thermal correction to Gibbs Free Energy 0.265541 Eh
Sum of electronic and zero-point Energies -1423.011530 Eh
Sum of electronic and thermal Energies -1422.988873 Eh
Sum of electronic and thermal Enthalpies -1422.987929 Eh
Sum of electronic and thermal Free Energies -1423.065787 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9838 -1.9861 -0.1636 3.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2988 -139.6927 -139.6336 10.7735 -4.8004 7.7164

Report data Creative Commons License
This HTML file Creative Commons License