GENERAL INFO

Title: 000181769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105946
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: -702.178504722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8241 0.3075 0.8328 1.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7629 -52.1324 -47.0164 -6.3288 -2.6850 -3.7553

JOB |

Energies

Energy Value Units
SCF Done: -702.178520134 Eh
Zero-point correction 0.112855 Eh
Thermal correction to Energy 0.122845 Eh
Thermal correction to Enthalpy 0.123789 Eh
Thermal correction to Gibbs Free Energy 0.078404 Eh
Sum of electronic and zero-point Energies -702.065665 Eh
Sum of electronic and thermal Energies -702.055675 Eh
Sum of electronic and thermal Enthalpies -702.054731 Eh
Sum of electronic and thermal Free Energies -702.100116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8328 0.2577 0.8408 1.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0903 -51.9614 -47.9162 -5.9227 -3.1476 -4.3889

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