GENERAL INFO

Title: 000219041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N2O4P
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: -1063.29327098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1721 -1.9322 3.9750 4.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7595 -82.7861 -106.5787 8.0365 9.3121 1.3147

JOB |

Energies

Energy Value Units
SCF Done: -1063.29332692 Eh
Zero-point correction 0.211746 Eh
Thermal correction to Energy 0.228761 Eh
Thermal correction to Enthalpy 0.229705 Eh
Thermal correction to Gibbs Free Energy 0.164687 Eh
Sum of electronic and zero-point Energies -1063.081581 Eh
Sum of electronic and thermal Energies -1063.064566 Eh
Sum of electronic and thermal Enthalpies -1063.063622 Eh
Sum of electronic and thermal Free Energies -1063.128640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3094 2.1104 -3.8746 4.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7005 -87.1322 -106.0420 -9.5554 -8.4017 0.4638

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