GENERAL INFO

Title: 000080101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50860
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: -1423.00096367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7088 -1.8528 1.1596 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2142 -85.3661 -101.4882 -4.7216 -9.5746 -14.9265

JOB |

Energies

Energy Value Units
SCF Done: -1423.00096657 Eh
Zero-point correction 0.194631 Eh
Thermal correction to Energy 0.213644 Eh
Thermal correction to Enthalpy 0.214588 Eh
Thermal correction to Gibbs Free Energy 0.145798 Eh
Sum of electronic and zero-point Energies -1422.806336 Eh
Sum of electronic and thermal Energies -1422.787322 Eh
Sum of electronic and thermal Enthalpies -1422.786378 Eh
Sum of electronic and thermal Free Energies -1422.855168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1038 -1.3656 -1.1861 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1605 -83.2633 -101.2716 -1.9445 -13.2714 11.6415

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