GENERAL INFO

Title: 000191170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115314
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: -1173.82458416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1917 -4.3270 -0.9930 4.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9443 -144.6058 -140.1781 -19.7760 -9.7748 -0.2285

JOB |

Energies

Energy Value Units
SCF Done: -1173.82465431 Eh
Zero-point correction 0.294547 Eh
Thermal correction to Energy 0.316108 Eh
Thermal correction to Enthalpy 0.317052 Eh
Thermal correction to Gibbs Free Energy 0.242294 Eh
Sum of electronic and zero-point Energies -1173.530107 Eh
Sum of electronic and thermal Energies -1173.508546 Eh
Sum of electronic and thermal Enthalpies -1173.507602 Eh
Sum of electronic and thermal Free Energies -1173.582360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1953 -4.0226 -1.8745 4.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5025 -144.5465 -140.2404 -16.3131 -13.3646 -1.0390

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