GENERAL INFO

Title: 000165419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 3 O 15 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: -2627.55588071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7605 -1.0500 2.0076 12.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9414 -199.4175 -201.3324 4.4675 14.3442 8.9206

JOB |

Energies

Energy Value Units
SCF Done: -2627.55590847 Eh
Zero-point correction 0.272707 Eh
Thermal correction to Energy 0.303434 Eh
Thermal correction to Enthalpy 0.304378 Eh
Thermal correction to Gibbs Free Energy 0.210161 Eh
Sum of electronic and zero-point Energies -2627.283201 Eh
Sum of electronic and thermal Energies -2627.252475 Eh
Sum of electronic and thermal Enthalpies -2627.251531 Eh
Sum of electronic and thermal Free Energies -2627.345747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1455 4.3679 1.1698 12.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0771 -202.0442 -204.9173 5.0406 -16.0127 -4.1011

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