GENERAL INFO

Title: 000153327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 5
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: -837.097710708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4334 -0.3701 6.6918 6.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0714 -92.1681 -107.9700 4.0313 3.0170 2.4127

JOB |

Energies

Energy Value Units
SCF Done: -837.097688359 Eh
Zero-point correction 0.251930 Eh
Thermal correction to Energy 0.271280 Eh
Thermal correction to Enthalpy 0.272224 Eh
Thermal correction to Gibbs Free Energy 0.200204 Eh
Sum of electronic and zero-point Energies -836.845758 Eh
Sum of electronic and thermal Energies -836.826408 Eh
Sum of electronic and thermal Enthalpies -836.825464 Eh
Sum of electronic and thermal Free Energies -836.897485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0650 0.9517 -6.4651 6.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2203 -93.1428 -109.1005 -2.6059 0.4688 1.9779

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