GENERAL INFO

Title: 000266907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H12N9O4P
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: -1255.25143785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2299 -0.5283 -4.6075 4.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7386 -98.9057 -113.8937 -0.0296 -0.5505 -1.5117

JOB |

Energies

Energy Value Units
SCF Done: -1255.25143795 Eh
Zero-point correction 0.212538 Eh
Thermal correction to Energy 0.232528 Eh
Thermal correction to Enthalpy 0.233472 Eh
Thermal correction to Gibbs Free Energy 0.163123 Eh
Sum of electronic and zero-point Energies -1255.038900 Eh
Sum of electronic and thermal Energies -1255.018910 Eh
Sum of electronic and thermal Enthalpies -1255.017966 Eh
Sum of electronic and thermal Free Energies -1255.088315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0203 -4.6438 4.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7681 -98.7117 -115.9179 0.0023 0.0699 0.0651

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