GENERAL INFO

Title: 000281244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H13N2O3P
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: -835.954772298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4422 -1.6166 -1.3403 2.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3675 -63.5366 -75.3082 4.0547 -0.4153 -4.7337

JOB |

Energies

Energy Value Units
SCF Done: -835.954757205 Eh
Zero-point correction 0.185392 Eh
Thermal correction to Energy 0.199723 Eh
Thermal correction to Enthalpy 0.200667 Eh
Thermal correction to Gibbs Free Energy 0.143267 Eh
Sum of electronic and zero-point Energies -835.769366 Eh
Sum of electronic and thermal Energies -835.755034 Eh
Sum of electronic and thermal Enthalpies -835.754090 Eh
Sum of electronic and thermal Free Energies -835.811490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3811 1.5651 -1.4178 2.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2327 -63.2393 -75.8064 4.7063 0.0155 4.0765

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