GENERAL INFO

Title: 000279218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N4OP
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: -987.678744669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8766 -0.0128 2.2803 2.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9272 -93.1085 -102.4231 -3.2644 -9.1287 -2.3328

JOB |

Energies

Energy Value Units
SCF Done: -987.678708601 Eh
Zero-point correction 0.261358 Eh
Thermal correction to Energy 0.278789 Eh
Thermal correction to Enthalpy 0.279733 Eh
Thermal correction to Gibbs Free Energy 0.215588 Eh
Sum of electronic and zero-point Energies -987.417351 Eh
Sum of electronic and thermal Energies -987.399920 Eh
Sum of electronic and thermal Enthalpies -987.398976 Eh
Sum of electronic and thermal Free Energies -987.463120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0905 0.0892 2.0836 2.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8986 -92.5248 -104.1827 -3.0562 6.9429 1.2376

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