GENERAL INFO

Title: 000143340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 N 2 O 3 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: -835.911862850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5737 -1.7573 -2.9243 3.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1387 -65.5407 -78.1819 0.8350 1.1499 -1.2708

JOB |

Energies

Energy Value Units
SCF Done: -835.911854251 Eh
Zero-point correction 0.185406 Eh
Thermal correction to Energy 0.199846 Eh
Thermal correction to Enthalpy 0.200790 Eh
Thermal correction to Gibbs Free Energy 0.141382 Eh
Sum of electronic and zero-point Energies -835.726449 Eh
Sum of electronic and thermal Energies -835.712008 Eh
Sum of electronic and thermal Enthalpies -835.711064 Eh
Sum of electronic and thermal Free Energies -835.770473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0140 -1.7790 -2.9671 3.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8689 -64.8467 -77.8740 -2.5522 1.1906 -1.3200

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