GENERAL INFO

Title: 000177895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 12 N 3 O 1 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: -701.678650917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0645 0.8558 -4.2210 4.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3359 -52.1673 -61.3601 1.2762 -3.7242 4.2646

JOB |

Energies

Energy Value Units
SCF Done: -701.678585762 Eh
Zero-point correction 0.166046 Eh
Thermal correction to Energy 0.177738 Eh
Thermal correction to Enthalpy 0.178682 Eh
Thermal correction to Gibbs Free Energy 0.129317 Eh
Sum of electronic and zero-point Energies -701.512540 Eh
Sum of electronic and thermal Energies -701.500848 Eh
Sum of electronic and thermal Enthalpies -701.499904 Eh
Sum of electronic and thermal Free Energies -701.549269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1064 0.8771 -4.2063 4.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0414 -52.0328 -61.8030 1.2163 -3.1668 3.8973

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