GENERAL INFO

Title: 000100350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 5 O 4
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: -1077.52848958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4457 -1.7441 -1.3976 4.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3006 -152.9137 -130.7349 22.8547 6.4760 -5.2103

JOB |

Energies

Energy Value Units
SCF Done: -1077.52850281 Eh
Zero-point correction 0.281593 Eh
Thermal correction to Energy 0.301097 Eh
Thermal correction to Enthalpy 0.302041 Eh
Thermal correction to Gibbs Free Energy 0.233147 Eh
Sum of electronic and zero-point Energies -1077.246910 Eh
Sum of electronic and thermal Energies -1077.227406 Eh
Sum of electronic and thermal Enthalpies -1077.226462 Eh
Sum of electronic and thermal Free Energies -1077.295356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4248 2.0834 0.8927 4.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5344 -154.0609 -129.8887 -23.2602 -0.6536 3.8050

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