GENERAL INFO

Title: 000276666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15IN3O7P
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: -1394.15712421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7998 3.2412 2.3373 11.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9563 -150.6728 -151.3550 10.1966 -46.6699 -9.2493

JOB |

Energies

Energy Value Units
SCF Done: -1394.15711482 Eh
Zero-point correction 0.263197 Eh
Thermal correction to Energy 0.284678 Eh
Thermal correction to Enthalpy 0.285622 Eh
Thermal correction to Gibbs Free Energy 0.209746 Eh
Sum of electronic and zero-point Energies -1393.893918 Eh
Sum of electronic and thermal Energies -1393.872437 Eh
Sum of electronic and thermal Enthalpies -1393.871492 Eh
Sum of electronic and thermal Free Energies -1393.947368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3379 -0.8333 -1.8465 11.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4740 -138.3005 -148.7993 -43.7809 18.7633 -9.3412

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