GENERAL INFO

Title: 000146541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -893.371213906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6219 -1.2367 3.6104 6.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9749 -73.1965 -86.3867 5.3118 0.9403 -0.3302

JOB |

Energies

Energy Value Units
SCF Done: -893.371121516 Eh
Zero-point correction 0.229952 Eh
Thermal correction to Energy 0.245669 Eh
Thermal correction to Enthalpy 0.246614 Eh
Thermal correction to Gibbs Free Energy 0.187733 Eh
Sum of electronic and zero-point Energies -893.141169 Eh
Sum of electronic and thermal Energies -893.125452 Eh
Sum of electronic and thermal Enthalpies -893.124508 Eh
Sum of electronic and thermal Free Energies -893.183389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3802 1.3858 3.9140 6.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9678 -72.6551 -86.1193 -3.6229 0.6323 -1.4435

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