GENERAL INFO

Title: 000245525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N3OP
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: -1045.40294291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1846 0.1713 4.4823 4.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5247 -101.3622 -104.1008 3.0197 3.6240 -8.8692

JOB |

Energies

Energy Value Units
SCF Done: -1045.40285725 Eh
Zero-point correction 0.242472 Eh
Thermal correction to Energy 0.258792 Eh
Thermal correction to Enthalpy 0.259736 Eh
Thermal correction to Gibbs Free Energy 0.196472 Eh
Sum of electronic and zero-point Energies -1045.160386 Eh
Sum of electronic and thermal Energies -1045.144065 Eh
Sum of electronic and thermal Enthalpies -1045.143121 Eh
Sum of electronic and thermal Free Energies -1045.206385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1302 0.8549 -4.4051 4.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4306 -97.8483 -108.3372 -2.0048 -4.1154 -6.5904

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