GENERAL INFO

Title: 000277190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O3
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: -685.737249575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9850 0.0080 -0.4614 1.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6928 -93.6554 -88.2014 0.0421 -5.4278 -0.0511

JOB |

Energies

Energy Value Units
SCF Done: -685.737242818 Eh
Zero-point correction 0.227371 Eh
Thermal correction to Energy 0.242001 Eh
Thermal correction to Enthalpy 0.242945 Eh
Thermal correction to Gibbs Free Energy 0.184854 Eh
Sum of electronic and zero-point Energies -685.509872 Eh
Sum of electronic and thermal Energies -685.495242 Eh
Sum of electronic and thermal Enthalpies -685.494297 Eh
Sum of electronic and thermal Free Energies -685.552389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9592 0.5126 0.0003 1.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3393 -88.7849 -93.6563 5.2396 0.0167 0.0131

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