GENERAL INFO

Title: 000025809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17356
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: -797.849716420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7311 -2.3074 4.1328 5.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7957 -107.1367 -92.9647 4.4684 -3.5786 -5.0293

JOB |

Energies

Energy Value Units
SCF Done: -797.849709734 Eh
Zero-point correction 0.224984 Eh
Thermal correction to Energy 0.242092 Eh
Thermal correction to Enthalpy 0.243036 Eh
Thermal correction to Gibbs Free Energy 0.175237 Eh
Sum of electronic and zero-point Energies -797.624726 Eh
Sum of electronic and thermal Energies -797.607618 Eh
Sum of electronic and thermal Enthalpies -797.606674 Eh
Sum of electronic and thermal Free Energies -797.674473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2946 -1.1094 -4.3480 5.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3859 -107.6445 -91.2797 -7.1900 -6.2058 2.1779

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