GENERAL INFO

Title: 000060673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 2 O 5 P 1
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: -1139.62960509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2856 1.9680 1.0853 2.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9043 -93.4598 -109.7366 -6.7228 6.0697 0.5380

JOB |

Energies

Energy Value Units
SCF Done: -1139.62962788 Eh
Zero-point correction 0.238746 Eh
Thermal correction to Energy 0.256839 Eh
Thermal correction to Enthalpy 0.257783 Eh
Thermal correction to Gibbs Free Energy 0.190559 Eh
Sum of electronic and zero-point Energies -1139.390882 Eh
Sum of electronic and thermal Energies -1139.372789 Eh
Sum of electronic and thermal Enthalpies -1139.371844 Eh
Sum of electronic and thermal Free Energies -1139.439069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2967 -2.0413 -0.9365 2.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7706 -93.7524 -110.2431 7.1250 -5.9972 -0.1980

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