GENERAL INFO

Title: 000290776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O5
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: -837.222251006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1250 0.4505 1.5475 4.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0041 -88.0635 -99.5668 -16.9863 -2.2695 -2.5088

JOB |

Energies

Energy Value Units
SCF Done: -837.222237140 Eh
Zero-point correction 0.255485 Eh
Thermal correction to Energy 0.273899 Eh
Thermal correction to Enthalpy 0.274843 Eh
Thermal correction to Gibbs Free Energy 0.207077 Eh
Sum of electronic and zero-point Energies -836.966752 Eh
Sum of electronic and thermal Energies -836.948338 Eh
Sum of electronic and thermal Enthalpies -836.947394 Eh
Sum of electronic and thermal Free Energies -837.015160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1652 0.6669 -1.3480 4.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0760 -89.5508 -99.3081 17.6618 -1.2054 2.2848

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