GENERAL INFO

Title: 000243316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N2O5
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: -682.519344774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2042 0.4282 1.8681 2.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2187 -79.5600 -70.2352 5.8379 -0.9548 -3.6481

JOB |

Energies

Energy Value Units
SCF Done: -682.519308804 Eh
Zero-point correction 0.190024 Eh
Thermal correction to Energy 0.203717 Eh
Thermal correction to Enthalpy 0.204661 Eh
Thermal correction to Gibbs Free Energy 0.149329 Eh
Sum of electronic and zero-point Energies -682.329285 Eh
Sum of electronic and thermal Energies -682.315592 Eh
Sum of electronic and thermal Enthalpies -682.314648 Eh
Sum of electronic and thermal Free Energies -682.369980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1143 -1.4511 -1.3978 2.9206

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9592 -79.2858 -69.1316 -5.2086 5.3384 3.2644

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