GENERAL INFO

Title: 000002207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 O 5 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: -929.787802997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0872 0.5900 0.4563 1.3184

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1958 -78.1818 -70.3935 -6.5341 8.8352 3.4582

JOB |

Energies

Energy Value Units
SCF Done: -929.787794125 Eh
Zero-point correction 0.154976 Eh
Thermal correction to Energy 0.169048 Eh
Thermal correction to Enthalpy 0.169992 Eh
Thermal correction to Gibbs Free Energy 0.112357 Eh
Sum of electronic and zero-point Energies -929.632818 Eh
Sum of electronic and thermal Energies -929.618746 Eh
Sum of electronic and thermal Enthalpies -929.617802 Eh
Sum of electronic and thermal Free Energies -929.675437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0725 -0.6083 -0.4666 1.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1454 -78.6912 -70.2424 6.1779 -8.7642 3.5585

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