GENERAL INFO

Title: 000117096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 7 P 2
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: -1554.40604933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4976 -1.3337 -1.2665 4.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3799 -113.6327 -116.1036 8.8907 7.6067 4.7998

JOB |

Energies

Energy Value Units
SCF Done: -1554.40604249 Eh
Zero-point correction 0.223962 Eh
Thermal correction to Energy 0.244630 Eh
Thermal correction to Enthalpy 0.245574 Eh
Thermal correction to Gibbs Free Energy 0.172451 Eh
Sum of electronic and zero-point Energies -1554.182081 Eh
Sum of electronic and thermal Energies -1554.161413 Eh
Sum of electronic and thermal Enthalpies -1554.160468 Eh
Sum of electronic and thermal Free Energies -1554.233592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6490 -1.2513 -0.6570 4.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9711 -112.8329 -119.0110 13.1807 4.6880 2.4010

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