GENERAL INFO

Title: 000135403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 13 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: -1422.98823213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4327 2.9757 1.7321 3.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2999 -97.7981 -89.9859 -9.3699 -10.5380 -7.7855

JOB |

Energies

Energy Value Units
SCF Done: -1422.98825090 Eh
Zero-point correction 0.193437 Eh
Thermal correction to Energy 0.213101 Eh
Thermal correction to Enthalpy 0.214045 Eh
Thermal correction to Gibbs Free Energy 0.143295 Eh
Sum of electronic and zero-point Energies -1422.794814 Eh
Sum of electronic and thermal Energies -1422.775150 Eh
Sum of electronic and thermal Enthalpies -1422.774206 Eh
Sum of electronic and thermal Free Energies -1422.844956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3317 -2.6545 -2.2556 3.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4617 -95.0729 -93.1293 7.0040 11.4336 -9.1510

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