GENERAL INFO

Title: 000023821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 3
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: -685.722572372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2443 0.0486 -1.8835 1.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3180 -87.8238 -86.7146 0.1567 -7.3614 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -685.722574020 Eh
Zero-point correction 0.226241 Eh
Thermal correction to Energy 0.241282 Eh
Thermal correction to Enthalpy 0.242226 Eh
Thermal correction to Gibbs Free Energy 0.184143 Eh
Sum of electronic and zero-point Energies -685.496333 Eh
Sum of electronic and thermal Energies -685.481292 Eh
Sum of electronic and thermal Enthalpies -685.480348 Eh
Sum of electronic and thermal Free Energies -685.538431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2878 -0.0440 -1.8775 1.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9938 -87.8211 -87.1686 0.1516 7.2615 0.0545

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