GENERAL INFO

Title: 000187181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -797.868042346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6406 3.3122 -3.9162 5.3851

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0428 -90.4547 -92.2097 -2.0487 -4.5785 14.1575

JOB |

Energies

Energy Value Units
SCF Done: -797.867976106 Eh
Zero-point correction 0.226586 Eh
Thermal correction to Energy 0.243548 Eh
Thermal correction to Enthalpy 0.244492 Eh
Thermal correction to Gibbs Free Energy 0.176155 Eh
Sum of electronic and zero-point Energies -797.641390 Eh
Sum of electronic and thermal Energies -797.624428 Eh
Sum of electronic and thermal Enthalpies -797.623484 Eh
Sum of electronic and thermal Free Energies -797.691821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8807 2.5504 -4.3542 5.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5048 -86.2804 -96.2097 -2.1312 -2.9585 13.9148

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