GENERAL INFO

Title: 000165017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104007
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: -702.152838992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1583 1.4958 -3.8983 4.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6782 -46.1756 -55.5847 -4.6389 -0.5461 6.4118

JOB |

Energies

Energy Value Units
SCF Done: -702.152848699 Eh
Zero-point correction 0.113051 Eh
Thermal correction to Energy 0.123411 Eh
Thermal correction to Enthalpy 0.124355 Eh
Thermal correction to Gibbs Free Energy 0.077113 Eh
Sum of electronic and zero-point Energies -702.039797 Eh
Sum of electronic and thermal Energies -702.029438 Eh
Sum of electronic and thermal Enthalpies -702.028493 Eh
Sum of electronic and thermal Free Energies -702.075735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1155 1.8077 3.7768 4.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1861 -47.1002 -53.6179 4.6366 -1.0033 -7.2052

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