GENERAL INFO

Title: 000016776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 3 O 2 P 1
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: -969.383902422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8832 -0.7373 -2.1909 3.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8264 -82.2196 -94.4387 -2.6322 5.8981 -3.2073

JOB |

Energies

Energy Value Units
SCF Done: -969.383883300 Eh
Zero-point correction 0.240348 Eh
Thermal correction to Energy 0.257456 Eh
Thermal correction to Enthalpy 0.258400 Eh
Thermal correction to Gibbs Free Energy 0.193903 Eh
Sum of electronic and zero-point Energies -969.143535 Eh
Sum of electronic and thermal Energies -969.126427 Eh
Sum of electronic and thermal Enthalpies -969.125483 Eh
Sum of electronic and thermal Free Energies -969.189980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7873 0.7852 -2.2955 3.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3476 -81.9888 -94.6781 -2.7640 -5.3829 3.0317

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