GENERAL INFO

Title: 000251101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O5
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: -873.924890387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2474 2.6452 -3.0366 4.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2759 -108.3354 -92.5292 6.3265 -14.3990 8.6276

JOB |

Energies

Energy Value Units
SCF Done: -873.924853923 Eh
Zero-point correction 0.240006 Eh
Thermal correction to Energy 0.256827 Eh
Thermal correction to Enthalpy 0.257772 Eh
Thermal correction to Gibbs Free Energy 0.193488 Eh
Sum of electronic and zero-point Energies -873.684848 Eh
Sum of electronic and thermal Energies -873.668026 Eh
Sum of electronic and thermal Enthalpies -873.667082 Eh
Sum of electronic and thermal Free Energies -873.731366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8628 3.6510 1.4844 4.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8280 -112.0414 -93.9462 -10.8808 -11.3312 -2.9123

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