GENERAL INFO

Title: 000146124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -2555.80379992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1537 10.1920 -1.7928 10.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4809 -180.1303 -218.2694 7.4259 9.2047 12.2960

JOB |

Energies

Energy Value Units
SCF Done: -2555.80370204 Eh
Zero-point correction 0.321129 Eh
Thermal correction to Energy 0.353219 Eh
Thermal correction to Enthalpy 0.354163 Eh
Thermal correction to Gibbs Free Energy 0.256831 Eh
Sum of electronic and zero-point Energies -2555.482573 Eh
Sum of electronic and thermal Energies -2555.450484 Eh
Sum of electronic and thermal Enthalpies -2555.449539 Eh
Sum of electronic and thermal Free Energies -2555.546871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8051 4.7710 9.3989 10.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9787 -186.2252 -204.9430 -4.7573 5.7978 21.9376

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