GENERAL INFO

Title: 000094737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61575
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: -969.371153910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9512 0.3412 1.0633 2.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2839 -82.9193 -95.3372 -1.7342 -5.3857 -3.4086

JOB |

Energies

Energy Value Units
SCF Done: -969.371050859 Eh
Zero-point correction 0.244282 Eh
Thermal correction to Energy 0.259532 Eh
Thermal correction to Enthalpy 0.260476 Eh
Thermal correction to Gibbs Free Energy 0.200254 Eh
Sum of electronic and zero-point Energies -969.126769 Eh
Sum of electronic and thermal Energies -969.111519 Eh
Sum of electronic and thermal Enthalpies -969.110575 Eh
Sum of electronic and thermal Free Energies -969.170797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9206 0.4241 -1.0866 2.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1371 -82.1708 -96.2637 -1.2336 -5.6379 -0.3884

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