GENERAL INFO

Title: 000249083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N2O5P
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: -1291.83930704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3640 -3.8996 4.7414 6.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0849 -113.2880 -132.6819 -5.5402 -9.2792 4.6078

JOB |

Energies

Energy Value Units
SCF Done: -1291.83930419 Eh
Zero-point correction 0.263423 Eh
Thermal correction to Energy 0.283262 Eh
Thermal correction to Enthalpy 0.284206 Eh
Thermal correction to Gibbs Free Energy 0.213478 Eh
Sum of electronic and zero-point Energies -1291.575881 Eh
Sum of electronic and thermal Energies -1291.556042 Eh
Sum of electronic and thermal Enthalpies -1291.555098 Eh
Sum of electronic and thermal Free Energies -1291.625826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4376 3.9977 4.6528 6.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2775 -113.3559 -131.8167 -5.9473 9.0318 -4.8938

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