GENERAL INFO

Title: 000153034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4
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: -742.241725168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1728 -5.1857 -0.7547 5.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7595 -100.6684 -85.7314 13.0350 -0.5473 -0.4909

JOB |

Energies

Energy Value Units
SCF Done: -742.241752299 Eh
Zero-point correction 0.195458 Eh
Thermal correction to Energy 0.210048 Eh
Thermal correction to Enthalpy 0.210992 Eh
Thermal correction to Gibbs Free Energy 0.151105 Eh
Sum of electronic and zero-point Energies -742.046295 Eh
Sum of electronic and thermal Energies -742.031704 Eh
Sum of electronic and thermal Enthalpies -742.030760 Eh
Sum of electronic and thermal Free Energies -742.090647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5772 -5.4210 0.5505 5.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8512 -97.4370 -85.6875 -14.8850 -1.0111 -0.0194

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