GENERAL INFO

Title: 000194763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 1 O 3 P 1
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: -740.197034811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5788 0.2048 0.8314 1.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6464 -49.2722 -60.6436 -2.6996 6.2882 2.4379

JOB |

Energies

Energy Value Units
SCF Done: -740.197017620 Eh
Zero-point correction 0.118572 Eh
Thermal correction to Energy 0.128700 Eh
Thermal correction to Enthalpy 0.129644 Eh
Thermal correction to Gibbs Free Energy 0.083743 Eh
Sum of electronic and zero-point Energies -740.078445 Eh
Sum of electronic and thermal Energies -740.068318 Eh
Sum of electronic and thermal Enthalpies -740.067374 Eh
Sum of electronic and thermal Free Energies -740.113275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5796 -0.1629 0.8399 1.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5365 -49.5371 -60.3256 -3.0511 -6.0483 -3.0034

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