GENERAL INFO

Title: 000019898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 5
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: -911.919684111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2601 -0.3100 0.4980 3.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1709 -128.3510 -105.5142 -7.6639 3.3330 -2.1971

JOB |

Energies

Energy Value Units
SCF Done: -911.919674695 Eh
Zero-point correction 0.242442 Eh
Thermal correction to Energy 0.259982 Eh
Thermal correction to Enthalpy 0.260926 Eh
Thermal correction to Gibbs Free Energy 0.197724 Eh
Sum of electronic and zero-point Energies -911.677233 Eh
Sum of electronic and thermal Energies -911.659693 Eh
Sum of electronic and thermal Enthalpies -911.658748 Eh
Sum of electronic and thermal Free Energies -911.721950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2375 0.5570 -0.4242 3.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6784 -129.5679 -105.1759 5.8317 -3.5312 -1.3752

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