GENERAL INFO

Title: 000041910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 N 2 O 6 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: -1019.70005940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0011 2.1445 1.2952 3.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2678 -91.3773 -74.8995 -3.0281 2.7321 -6.4329

JOB |

Energies

Energy Value Units
SCF Done: -1019.70003055 Eh
Zero-point correction 0.123524 Eh
Thermal correction to Energy 0.137135 Eh
Thermal correction to Enthalpy 0.138079 Eh
Thermal correction to Gibbs Free Energy 0.082334 Eh
Sum of electronic and zero-point Energies -1019.576507 Eh
Sum of electronic and thermal Energies -1019.562896 Eh
Sum of electronic and thermal Enthalpies -1019.561952 Eh
Sum of electronic and thermal Free Energies -1019.617696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8124 -1.9054 -1.8345 3.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4848 -87.5747 -78.8741 5.6162 -0.4408 -9.4687

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