GENERAL INFO

Title: 000160389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 7 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: -1263.24855044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7555 0.0298 -0.9347 2.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.0013 -142.5032 -148.5435 3.6873 15.5559 1.5657

JOB |

Energies

Energy Value Units
SCF Done: -1263.24852864 Eh
Zero-point correction 0.317620 Eh
Thermal correction to Energy 0.341285 Eh
Thermal correction to Enthalpy 0.342229 Eh
Thermal correction to Gibbs Free Energy 0.259714 Eh
Sum of electronic and zero-point Energies -1262.930909 Eh
Sum of electronic and thermal Energies -1262.907244 Eh
Sum of electronic and thermal Enthalpies -1262.906300 Eh
Sum of electronic and thermal Free Energies -1262.988814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8343 -0.6425 -0.1358 2.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1864 -145.7424 -143.3782 6.5490 -4.1901 -2.3031

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