GENERAL INFO

Title: 000174480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 9 N 1 O 7 P 2
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: -1344.51228635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7748 -1.9498 1.3231 2.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4498 -80.9027 -89.9294 9.4878 -8.1647 9.3383

JOB |

Energies

Energy Value Units
SCF Done: -1344.51228510 Eh
Zero-point correction 0.139683 Eh
Thermal correction to Energy 0.156067 Eh
Thermal correction to Enthalpy 0.157011 Eh
Thermal correction to Gibbs Free Energy 0.092698 Eh
Sum of electronic and zero-point Energies -1344.372602 Eh
Sum of electronic and thermal Energies -1344.356218 Eh
Sum of electronic and thermal Enthalpies -1344.355274 Eh
Sum of electronic and thermal Free Energies -1344.419587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8194 1.3408 -1.8959 2.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7273 -90.1218 -80.7126 8.3510 -9.4850 9.3127

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