GENERAL INFO

Title: 000159849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 O 6
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: -1173.91174595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5852 -1.3028 -2.4571 3.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1932 -128.3019 -135.4003 17.5314 -0.9347 4.1199

JOB |

Energies

Energy Value Units
SCF Done: -1173.91175298 Eh
Zero-point correction 0.296847 Eh
Thermal correction to Energy 0.318590 Eh
Thermal correction to Enthalpy 0.319534 Eh
Thermal correction to Gibbs Free Energy 0.244735 Eh
Sum of electronic and zero-point Energies -1173.614906 Eh
Sum of electronic and thermal Energies -1173.593163 Eh
Sum of electronic and thermal Enthalpies -1173.592219 Eh
Sum of electronic and thermal Free Energies -1173.667018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6208 1.3946 2.3825 3.2013

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5977 -128.4106 -135.7611 -17.6745 1.1897 3.3825

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