GENERAL INFO

Title: 5_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438866
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C8H13N3O7P
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: -1343.64494311 Eh

Spin

S^2

S**2 before annihilation = 0.7666

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1851 4.4680 1.6665 4.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0038 -116.1292 -117.6969 -14.1464 -9.0616 6.9786

JOB |

Energies

Energy Value Units
SCF Done: -1343.64494311 Eh
Zero-point correction 0.242696 Eh
Thermal correction to Energy 0.261205 Eh
Thermal correction to Enthalpy 0.262149 Eh
Thermal correction to Gibbs Free Energy 0.196152 Eh
Sum of electronic and zero-point Energies -1343.402248 Eh
Sum of electronic and thermal Energies -1343.383738 Eh
Sum of electronic and thermal Enthalpies -1343.382794 Eh
Sum of electronic and thermal Free Energies -1343.448791 Eh

Spin

S^2

S**2 before annihilation = 0.7666

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1851 4.4680 1.6665 4.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0038 -116.1292 -117.6969 -14.1464 -9.0616 6.9786

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