GENERAL INFO

Title: 000263791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167415
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: -912.096653270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0300 -2.6673 1.5525 3.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5048 -125.1005 -95.8845 -6.1456 -14.7998 -10.6291

JOB |

Energies

Energy Value Units
SCF Done: -912.096665461 Eh
Zero-point correction 0.243323 Eh
Thermal correction to Energy 0.262790 Eh
Thermal correction to Enthalpy 0.263734 Eh
Thermal correction to Gibbs Free Energy 0.195396 Eh
Sum of electronic and zero-point Energies -911.853343 Eh
Sum of electronic and thermal Energies -911.833875 Eh
Sum of electronic and thermal Enthalpies -911.832931 Eh
Sum of electronic and thermal Free Energies -911.901269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7706 -2.0407 -1.3440 3.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3212 -119.6753 -98.5834 12.2246 -17.2261 7.2697

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