GENERAL INFO

Title: 000281252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H10NO3P
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: -741.425194434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1561 0.8931 0.8151 1.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6013 -57.7685 -64.3203 0.9608 1.6086 2.9754

JOB |

Energies

Energy Value Units
SCF Done: -741.425208402 Eh
Zero-point correction 0.140607 Eh
Thermal correction to Energy 0.151939 Eh
Thermal correction to Enthalpy 0.152883 Eh
Thermal correction to Gibbs Free Energy 0.103467 Eh
Sum of electronic and zero-point Energies -741.284602 Eh
Sum of electronic and thermal Energies -741.273269 Eh
Sum of electronic and thermal Enthalpies -741.272325 Eh
Sum of electronic and thermal Free Energies -741.321741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0396 0.6992 -1.1085 1.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0168 -59.8860 -62.5110 0.3359 0.3300 -4.1116

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