GENERAL INFO

Title: 000192497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 5 O 6 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: -1534.08328089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6570 0.7973 8.7160 17.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8915 -134.2584 -159.7047 8.7062 26.7451 -4.1097

JOB |

Energies

Energy Value Units
SCF Done: -1534.08323434 Eh
Zero-point correction 0.339084 Eh
Thermal correction to Energy 0.364775 Eh
Thermal correction to Enthalpy 0.365719 Eh
Thermal correction to Gibbs Free Energy 0.281031 Eh
Sum of electronic and zero-point Energies -1533.744150 Eh
Sum of electronic and thermal Energies -1533.718460 Eh
Sum of electronic and thermal Enthalpies -1533.717516 Eh
Sum of electronic and thermal Free Energies -1533.802204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.1341 7.6509 -1.6994 17.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9297 -154.0315 -140.6163 -32.6181 15.3086 8.6569

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