GENERAL INFO

Title: 000185992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -702.176886290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2346 -2.6426 3.2757 5.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7857 -53.5995 -53.8632 -1.0962 -5.7116 1.7119

JOB |

Energies

Energy Value Units
SCF Done: -702.176893203 Eh
Zero-point correction 0.113651 Eh
Thermal correction to Energy 0.123026 Eh
Thermal correction to Enthalpy 0.123970 Eh
Thermal correction to Gibbs Free Energy 0.079754 Eh
Sum of electronic and zero-point Energies -702.063243 Eh
Sum of electronic and thermal Energies -702.053867 Eh
Sum of electronic and thermal Enthalpies -702.052923 Eh
Sum of electronic and thermal Free Energies -702.097139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7834 -2.9286 -2.0462 5.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3900 -52.3251 -54.4165 -3.3665 -3.4896 -0.2957

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