GENERAL INFO

Title: 000281319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O5
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: -835.922658151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7031 3.9647 0.0946 4.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0439 -93.9323 -91.8659 -8.5125 0.8106 -3.8390

JOB |

Energies

Energy Value Units
SCF Done: -835.922596467 Eh
Zero-point correction 0.235021 Eh
Thermal correction to Energy 0.251365 Eh
Thermal correction to Enthalpy 0.252309 Eh
Thermal correction to Gibbs Free Energy 0.190833 Eh
Sum of electronic and zero-point Energies -835.687576 Eh
Sum of electronic and thermal Energies -835.671231 Eh
Sum of electronic and thermal Enthalpies -835.670287 Eh
Sum of electronic and thermal Free Energies -835.731763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1986 3.8411 0.1706 4.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1445 -95.6566 -92.0014 -6.0696 0.7871 -3.5583

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