GENERAL INFO

Title: 000000740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 1 O 8 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: -1233.66669442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9172 -2.4307 -0.6851 3.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4365 -110.0054 -93.0314 -5.9278 12.3036 4.4159

JOB |

Energies

Energy Value Units
SCF Done: -1233.66659205 Eh
Zero-point correction 0.222779 Eh
Thermal correction to Energy 0.242090 Eh
Thermal correction to Enthalpy 0.243034 Eh
Thermal correction to Gibbs Free Energy 0.175268 Eh
Sum of electronic and zero-point Energies -1233.443813 Eh
Sum of electronic and thermal Energies -1233.424502 Eh
Sum of electronic and thermal Enthalpies -1233.423558 Eh
Sum of electronic and thermal Free Energies -1233.491324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3775 2.9241 -0.8275 3.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9926 -113.5759 -92.7743 -6.5324 -11.6196 -5.7527

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