GENERAL INFO

Title: 4_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/438868
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: -1343.60725912 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3089 -3.4244 1.0935 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7516 -118.2756 -116.2406 -8.7665 8.5264 -5.1838

JOB |

Energies

Energy Value Units
SCF Done: -1343.60725912 Eh
Zero-point correction 0.239283 Eh
Thermal correction to Energy 0.259324 Eh
Thermal correction to Enthalpy 0.260268 Eh
Thermal correction to Gibbs Free Energy 0.189984 Eh
Sum of electronic and zero-point Energies -1343.367976 Eh
Sum of electronic and thermal Energies -1343.347935 Eh
Sum of electronic and thermal Enthalpies -1343.346991 Eh
Sum of electronic and thermal Free Energies -1343.417275 Eh

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3089 -3.4244 1.0935 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7516 -118.2756 -116.2406 -8.7665 8.5264 -5.1838

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