GENERAL INFO

Title: 000190246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -893.640381226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8171 -0.4493 -3.1160 3.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6417 -72.6744 -76.6558 -1.6463 -7.3283 -2.1345

JOB |

Energies

Energy Value Units
SCF Done: -893.640311625 Eh
Zero-point correction 0.165086 Eh
Thermal correction to Energy 0.178072 Eh
Thermal correction to Enthalpy 0.179016 Eh
Thermal correction to Gibbs Free Energy 0.124427 Eh
Sum of electronic and zero-point Energies -893.475226 Eh
Sum of electronic and thermal Energies -893.462240 Eh
Sum of electronic and thermal Enthalpies -893.461296 Eh
Sum of electronic and thermal Free Energies -893.515884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7860 -0.0813 3.1558 3.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7815 -72.2850 -77.1371 0.8380 -6.0683 2.0940

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