GENERAL INFO

Title: 000165852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -982.184091666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5749 -3.8618 1.5902 6.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9655 -133.1790 -109.2159 16.2815 1.9454 0.1470

JOB |

Energies

Energy Value Units
SCF Done: -982.184089645 Eh
Zero-point correction 0.231290 Eh
Thermal correction to Energy 0.247396 Eh
Thermal correction to Enthalpy 0.248341 Eh
Thermal correction to Gibbs Free Energy 0.186281 Eh
Sum of electronic and zero-point Energies -981.952799 Eh
Sum of electronic and thermal Energies -981.936693 Eh
Sum of electronic and thermal Enthalpies -981.935749 Eh
Sum of electronic and thermal Free Energies -981.997809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5846 -3.9499 1.3217 6.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4623 -132.5249 -109.0329 17.7376 2.0977 0.7754

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