GENERAL INFO

Title: 000067056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -833.404127130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0383 6.2774 0.2768 8.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0132 -99.1457 -93.1642 -14.7033 4.9947 1.3274

JOB |

Energies

Energy Value Units
SCF Done: -833.404115885 Eh
Zero-point correction 0.187539 Eh
Thermal correction to Energy 0.202901 Eh
Thermal correction to Enthalpy 0.203845 Eh
Thermal correction to Gibbs Free Energy 0.144230 Eh
Sum of electronic and zero-point Energies -833.216577 Eh
Sum of electronic and thermal Energies -833.201215 Eh
Sum of electronic and thermal Enthalpies -833.200270 Eh
Sum of electronic and thermal Free Energies -833.259886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5897 -2.6865 -0.2089 8.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4987 -115.3539 -92.3724 11.4354 -0.9823 -1.8052

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