GENERAL INFO

Title: 000265777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N5OP
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1079.74662130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2410 -1.8438 -2.3486 3.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0107 -101.0791 -117.6018 -4.6619 5.6093 -3.5166

JOB |

Energies

Energy Value Units
SCF Done: -1079.74666875 Eh
Zero-point correction 0.259630 Eh
Thermal correction to Energy 0.277686 Eh
Thermal correction to Enthalpy 0.278630 Eh
Thermal correction to Gibbs Free Energy 0.212341 Eh
Sum of electronic and zero-point Energies -1079.487038 Eh
Sum of electronic and thermal Energies -1079.468983 Eh
Sum of electronic and thermal Enthalpies -1079.468039 Eh
Sum of electronic and thermal Free Energies -1079.534328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1098 1.9423 -2.3357 3.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5317 -101.8354 -117.0625 -4.3743 -2.4953 3.5822

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