GENERAL INFO

Title: 000167958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 9 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: -1516.38794351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1901 -1.8262 -2.4450 4.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1111 -145.7034 -137.7791 -0.9749 -8.4142 -11.5490

JOB |

Energies

Energy Value Units
SCF Done: -1516.38786355 Eh
Zero-point correction 0.267849 Eh
Thermal correction to Energy 0.291068 Eh
Thermal correction to Enthalpy 0.292012 Eh
Thermal correction to Gibbs Free Energy 0.212475 Eh
Sum of electronic and zero-point Energies -1516.120015 Eh
Sum of electronic and thermal Energies -1516.096796 Eh
Sum of electronic and thermal Enthalpies -1516.095852 Eh
Sum of electronic and thermal Free Energies -1516.175389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9754 2.2659 2.3452 4.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9661 -146.8964 -135.5397 1.1786 8.8287 -9.8424

Report data Creative Commons License
This HTML file Creative Commons License