GENERAL INFO

Title: 000164056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 3 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: -2554.57153043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0607 4.6605 3.6084 10.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5933 -160.9333 -193.9572 -17.7489 5.9099 -1.1850

JOB |

Energies

Energy Value Units
SCF Done: -2554.57144346 Eh
Zero-point correction 0.297145 Eh
Thermal correction to Energy 0.328458 Eh
Thermal correction to Enthalpy 0.329402 Eh
Thermal correction to Gibbs Free Energy 0.233222 Eh
Sum of electronic and zero-point Energies -2554.274299 Eh
Sum of electronic and thermal Energies -2554.242985 Eh
Sum of electronic and thermal Enthalpies -2554.242041 Eh
Sum of electronic and thermal Free Energies -2554.338221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2226 6.6350 -2.2772 10.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7053 -172.6247 -183.8174 20.4633 9.2717 14.0761

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