GENERAL INFO

Title: 000247978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5
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: -912.003102798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2066 -5.3036 -0.1797 8.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0396 -102.6164 -106.6431 10.1876 1.0878 6.5693

JOB |

Energies

Energy Value Units
SCF Done: -912.003051202 Eh
Zero-point correction 0.245064 Eh
Thermal correction to Energy 0.263339 Eh
Thermal correction to Enthalpy 0.264283 Eh
Thermal correction to Gibbs Free Energy 0.195933 Eh
Sum of electronic and zero-point Energies -911.757987 Eh
Sum of electronic and thermal Energies -911.739712 Eh
Sum of electronic and thermal Enthalpies -911.738768 Eh
Sum of electronic and thermal Free Energies -911.807118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2654 5.1964 0.5502 8.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5543 -100.2893 -109.0970 9.5579 1.4814 -5.7361

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