GENERAL INFO

Title: 000041195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 1 O 8 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: -1345.38278292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1666 1.6385 4.3745 7.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2029 -102.4634 -125.5646 12.0560 12.1366 -9.7445

JOB |

Energies

Energy Value Units
SCF Done: -1345.38277761 Eh
Zero-point correction 0.193630 Eh
Thermal correction to Energy 0.214197 Eh
Thermal correction to Enthalpy 0.215141 Eh
Thermal correction to Gibbs Free Energy 0.140438 Eh
Sum of electronic and zero-point Energies -1345.189147 Eh
Sum of electronic and thermal Energies -1345.168580 Eh
Sum of electronic and thermal Enthalpies -1345.167636 Eh
Sum of electronic and thermal Free Energies -1345.242340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2848 -2.5555 3.7163 7.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1622 -109.6755 -119.2991 14.8745 -6.4448 14.4657

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