GENERAL INFO

Title: 000200573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 4 O 2 P 2
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: -1443.62507714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1818 -0.4846 4.7382 4.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5421 -109.8955 -135.9455 7.1144 3.7704 1.7278

JOB |

Energies

Energy Value Units
SCF Done: -1443.62511166 Eh
Zero-point correction 0.300748 Eh
Thermal correction to Energy 0.322712 Eh
Thermal correction to Enthalpy 0.323656 Eh
Thermal correction to Gibbs Free Energy 0.245518 Eh
Sum of electronic and zero-point Energies -1443.324364 Eh
Sum of electronic and thermal Energies -1443.302399 Eh
Sum of electronic and thermal Enthalpies -1443.301455 Eh
Sum of electronic and thermal Free Energies -1443.379594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9508 0.5304 4.7851 4.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2546 -110.0281 -134.3057 7.1330 -2.7608 -1.5522

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