GENERAL INFO

Title: 000250878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N2O2P
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: -951.079643428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5588 -5.7660 0.5953 6.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9619 -98.6592 -88.4612 7.2333 1.9380 7.3196

JOB |

Energies

Energy Value Units
SCF Done: -951.079557805 Eh
Zero-point correction 0.214497 Eh
Thermal correction to Energy 0.227947 Eh
Thermal correction to Enthalpy 0.228891 Eh
Thermal correction to Gibbs Free Energy 0.173300 Eh
Sum of electronic and zero-point Energies -950.865061 Eh
Sum of electronic and thermal Energies -950.851611 Eh
Sum of electronic and thermal Enthalpies -950.850667 Eh
Sum of electronic and thermal Free Energies -950.906258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3512 -5.6141 -1.7657 6.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4316 -100.9866 -85.3314 6.0431 3.6328 0.5503

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