GENERAL INFO

Title: 000000651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 5 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: -1567.82048584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5926 -4.6110 -2.8204 11.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6245 -131.9658 -144.6982 -12.2246 -28.3907 -9.3626

JOB |

Energies

Energy Value Units
SCF Done: -1567.82046801 Eh
Zero-point correction 0.285725 Eh
Thermal correction to Energy 0.310095 Eh
Thermal correction to Enthalpy 0.311039 Eh
Thermal correction to Gibbs Free Energy 0.230967 Eh
Sum of electronic and zero-point Energies -1567.534743 Eh
Sum of electronic and thermal Energies -1567.510373 Eh
Sum of electronic and thermal Enthalpies -1567.509429 Eh
Sum of electronic and thermal Free Energies -1567.589501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1547 -0.0142 4.1229 11.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1420 -132.3161 -132.3475 -17.8510 15.7767 4.4447

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