GENERAL INFO

Title: 000000005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -890.503837437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3158 3.6270 0.7296 7.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3182 -65.1316 -71.0483 -7.7065 -12.4795 -1.3867

JOB |

Energies

Energy Value Units
SCF Done: -890.503838057 Eh
Zero-point correction 0.125623 Eh
Thermal correction to Energy 0.138023 Eh
Thermal correction to Enthalpy 0.138968 Eh
Thermal correction to Gibbs Free Energy 0.086994 Eh
Sum of electronic and zero-point Energies -890.378215 Eh
Sum of electronic and thermal Energies -890.365815 Eh
Sum of electronic and thermal Enthalpies -890.364871 Eh
Sum of electronic and thermal Free Energies -890.416845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5081 -2.6187 2.0879 7.3193

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6442 -67.1321 -66.4264 2.1302 14.4780 -0.9286

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