GENERAL INFO

Title: 000193724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 5 O 13 P 3
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: -2624.72433998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4145 -1.8383 3.0246 17.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2027 -206.7039 -213.1559 -13.9349 -15.3971 1.1575

JOB |

Energies

Energy Value Units
SCF Done: -2624.72441180 Eh
Zero-point correction 0.279485 Eh
Thermal correction to Energy 0.310308 Eh
Thermal correction to Enthalpy 0.311252 Eh
Thermal correction to Gibbs Free Energy 0.218097 Eh
Sum of electronic and zero-point Energies -2624.444927 Eh
Sum of electronic and thermal Energies -2624.414104 Eh
Sum of electronic and thermal Enthalpies -2624.413160 Eh
Sum of electronic and thermal Free Energies -2624.506315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5282 3.0199 5.7881 17.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1863 -210.1924 -217.1649 2.9028 -3.8091 -2.7914

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