GENERAL INFO

Title: 000124896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 3 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: -1077.22772788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2899 -2.4993 0.1726 10.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7579 -85.4463 -91.9445 -4.9270 -14.3303 2.4231

JOB |

Energies

Energy Value Units
SCF Done: -1077.22769974 Eh
Zero-point correction 0.173177 Eh
Thermal correction to Energy 0.188327 Eh
Thermal correction to Enthalpy 0.189271 Eh
Thermal correction to Gibbs Free Energy 0.128927 Eh
Sum of electronic and zero-point Energies -1077.054522 Eh
Sum of electronic and thermal Energies -1077.039373 Eh
Sum of electronic and thermal Enthalpies -1077.038428 Eh
Sum of electronic and thermal Free Energies -1077.098773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3329 2.1918 -0.7625 10.5903

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1945 -84.0515 -93.4250 7.8185 11.3029 -0.1880

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