GENERAL INFO

Title: 000014847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 6 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: -1889.47355591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0104 3.9006 0.2593 4.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6004 -200.8219 -189.1189 12.4681 6.4650 5.8002

JOB |

Energies

Energy Value Units
SCF Done: -1889.47352358 Eh
Zero-point correction 0.341844 Eh
Thermal correction to Energy 0.371041 Eh
Thermal correction to Enthalpy 0.371985 Eh
Thermal correction to Gibbs Free Energy 0.275768 Eh
Sum of electronic and zero-point Energies -1889.131680 Eh
Sum of electronic and thermal Energies -1889.102482 Eh
Sum of electronic and thermal Enthalpies -1889.101538 Eh
Sum of electronic and thermal Free Energies -1889.197755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4286 -2.1078 -3.1336 4.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0058 -189.4793 -202.6856 6.7463 3.1130 -3.4863

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