GENERAL INFO

Title: 000001549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 N 5 O 13 P 3
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: -3123.31369726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6733 -7.6127 3.1490 14.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2766 -213.2154 -235.0208 21.2824 -1.5174 24.5155

JOB |

Energies

Energy Value Units
SCF Done: -3123.31359047 Eh
Zero-point correction 0.299822 Eh
Thermal correction to Energy 0.333844 Eh
Thermal correction to Enthalpy 0.334788 Eh
Thermal correction to Gibbs Free Energy 0.230692 Eh
Sum of electronic and zero-point Energies -3123.013769 Eh
Sum of electronic and thermal Energies -3122.979747 Eh
Sum of electronic and thermal Enthalpies -3122.978802 Eh
Sum of electronic and thermal Free Energies -3123.082899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5401 4.4027 1.1942 14.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1282 -200.1692 -225.7319 7.2789 31.1679 12.7252

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