GENERAL INFO

Title: 000267445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H18N9O4P
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: -1372.98421114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1470 0.5411 4.3870 4.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5904 -113.9023 -137.1367 -0.0262 0.4652 0.0413

JOB |

Energies

Energy Value Units
SCF Done: -1372.98422126 Eh
Zero-point correction 0.294804 Eh
Thermal correction to Energy 0.318852 Eh
Thermal correction to Enthalpy 0.319796 Eh
Thermal correction to Gibbs Free Energy 0.239082 Eh
Sum of electronic and zero-point Energies -1372.689417 Eh
Sum of electronic and thermal Energies -1372.665370 Eh
Sum of electronic and thermal Enthalpies -1372.664425 Eh
Sum of electronic and thermal Free Energies -1372.745139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 0.2810 -4.4137 4.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6643 -113.9417 -138.5077 0.1999 0.9336 -1.6314

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