GENERAL INFO

Title: 000014017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -662.922455436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3991 0.4673 0.8713 1.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5161 -52.3877 -39.8444 2.1600 0.5295 -3.4842

JOB |

Energies

Energy Value Units
SCF Done: -662.922448793 Eh
Zero-point correction 0.085272 Eh
Thermal correction to Energy 0.093926 Eh
Thermal correction to Enthalpy 0.094870 Eh
Thermal correction to Gibbs Free Energy 0.052223 Eh
Sum of electronic and zero-point Energies -662.837176 Eh
Sum of electronic and thermal Energies -662.828522 Eh
Sum of electronic and thermal Enthalpies -662.827578 Eh
Sum of electronic and thermal Free Energies -662.870226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5224 -0.3508 -0.8608 1.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6595 -41.9345 -49.2060 -2.3441 4.2912 5.5032

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