GENERAL INFO

Title: 000240690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O5
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: -913.281281998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8927 -1.3086 -3.1174 3.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7611 -87.0011 -110.6232 0.5877 4.7470 0.1476

JOB |

Energies

Energy Value Units
SCF Done: -913.281289462 Eh
Zero-point correction 0.268255 Eh
Thermal correction to Energy 0.287633 Eh
Thermal correction to Enthalpy 0.288577 Eh
Thermal correction to Gibbs Free Energy 0.216522 Eh
Sum of electronic and zero-point Energies -913.013034 Eh
Sum of electronic and thermal Energies -912.993656 Eh
Sum of electronic and thermal Enthalpies -912.992712 Eh
Sum of electronic and thermal Free Energies -913.064767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3457 -0.8533 -3.1127 3.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0568 -91.5692 -111.6405 -0.5599 -0.5118 -4.3348

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