GENERAL INFO

Title: 000193164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 7 O 9 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: -1980.62204316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6722 3.2517 -7.0227 7.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4713 -187.9654 -200.1774 8.1146 1.1145 6.8323

JOB |

Energies

Energy Value Units
SCF Done: -1980.62210134 Eh
Zero-point correction 0.333661 Eh
Thermal correction to Energy 0.363494 Eh
Thermal correction to Enthalpy 0.364438 Eh
Thermal correction to Gibbs Free Energy 0.268838 Eh
Sum of electronic and zero-point Energies -1980.288440 Eh
Sum of electronic and thermal Energies -1980.258607 Eh
Sum of electronic and thermal Enthalpies -1980.257663 Eh
Sum of electronic and thermal Free Energies -1980.353263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2613 6.7236 -3.8815 7.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9068 -194.0867 -187.0518 10.4112 5.0182 5.8358

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