GENERAL INFO

Title: 000006500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 2 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: -797.598045131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3913 -4.2419 4.1506 5.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6122 -71.2776 -79.0686 4.0293 -1.0480 -2.0162

JOB |

Energies

Energy Value Units
SCF Done: -797.598026892 Eh
Zero-point correction 0.162365 Eh
Thermal correction to Energy 0.176043 Eh
Thermal correction to Enthalpy 0.176987 Eh
Thermal correction to Gibbs Free Energy 0.121314 Eh
Sum of electronic and zero-point Energies -797.435662 Eh
Sum of electronic and thermal Energies -797.421984 Eh
Sum of electronic and thermal Enthalpies -797.421040 Eh
Sum of electronic and thermal Free Energies -797.476713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7707 -4.2543 -4.0842 5.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1380 -71.6248 -78.0690 -4.5509 -1.4281 2.2460

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