GENERAL INFO

Title: 000271176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172253
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: -911.991180329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6333 0.2594 0.4560 2.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1403 -109.0847 -111.5490 1.5613 1.0270 1.8242

JOB |

Energies

Energy Value Units
SCF Done: -911.991176105 Eh
Zero-point correction 0.244418 Eh
Thermal correction to Energy 0.262946 Eh
Thermal correction to Enthalpy 0.263890 Eh
Thermal correction to Gibbs Free Energy 0.196247 Eh
Sum of electronic and zero-point Energies -911.746758 Eh
Sum of electronic and thermal Energies -911.728230 Eh
Sum of electronic and thermal Enthalpies -911.727286 Eh
Sum of electronic and thermal Free Energies -911.794929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6239 -0.2678 0.5027 2.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8573 -109.1289 -111.4576 1.3529 -0.4871 -1.9206

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