GENERAL INFO

Title: 000000843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 1 O 7 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: -1118.14326976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6304 1.0002 -2.5363 3.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4202 -92.8115 -86.0131 0.3956 13.2448 0.0258

JOB |

Energies

Energy Value Units
SCF Done: -1118.14326332 Eh
Zero-point correction 0.167669 Eh
Thermal correction to Energy 0.184285 Eh
Thermal correction to Enthalpy 0.185229 Eh
Thermal correction to Gibbs Free Energy 0.119878 Eh
Sum of electronic and zero-point Energies -1117.975594 Eh
Sum of electronic and thermal Energies -1117.958978 Eh
Sum of electronic and thermal Enthalpies -1117.958034 Eh
Sum of electronic and thermal Free Energies -1118.023386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7383 -0.1742 2.6121 3.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8388 -92.7157 -86.0537 -5.3321 11.1660 -1.5482

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