GENERAL INFO

Title: 000179394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 O 5 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: -929.787802244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0830 0.5983 0.4934 1.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2169 -78.2396 -70.2670 -6.5569 8.7345 3.3108

JOB |

Energies

Energy Value Units
SCF Done: -929.787793461 Eh
Zero-point correction 0.154977 Eh
Thermal correction to Energy 0.169048 Eh
Thermal correction to Enthalpy 0.169992 Eh
Thermal correction to Gibbs Free Energy 0.112373 Eh
Sum of electronic and zero-point Energies -929.632816 Eh
Sum of electronic and thermal Energies -929.618746 Eh
Sum of electronic and thermal Enthalpies -929.617801 Eh
Sum of electronic and thermal Free Energies -929.675421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0689 -0.6160 -0.5019 1.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1382 -78.7432 -70.1478 6.1848 -8.6720 3.4209

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