GENERAL INFO

Title: 000000572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2476
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: -929.726743982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1653 -3.9851 0.3434 4.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2240 -72.9588 -77.0662 12.1419 8.6393 2.9160

JOB |

Energies

Energy Value Units
SCF Done: -929.726757768 Eh
Zero-point correction 0.153557 Eh
Thermal correction to Energy 0.167661 Eh
Thermal correction to Enthalpy 0.168605 Eh
Thermal correction to Gibbs Free Energy 0.110779 Eh
Sum of electronic and zero-point Energies -929.573200 Eh
Sum of electronic and thermal Energies -929.559097 Eh
Sum of electronic and thermal Enthalpies -929.558153 Eh
Sum of electronic and thermal Free Energies -929.615979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3657 -3.8291 -0.9114 4.1662

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8709 -73.6899 -78.0242 -13.8170 6.5998 -1.8778

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