GENERAL INFO

Title: 000131875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 5 O 1
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: -774.955753628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5571 1.7685 1.6823 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0781 -87.0959 -95.4128 9.5781 19.6266 14.1610

JOB |

Energies

Energy Value Units
SCF Done: -774.955709069 Eh
Zero-point correction 0.234925 Eh
Thermal correction to Energy 0.250694 Eh
Thermal correction to Enthalpy 0.251638 Eh
Thermal correction to Gibbs Free Energy 0.188352 Eh
Sum of electronic and zero-point Energies -774.720785 Eh
Sum of electronic and thermal Energies -774.705015 Eh
Sum of electronic and thermal Enthalpies -774.704071 Eh
Sum of electronic and thermal Free Energies -774.767357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5337 -2.0314 -1.3627 2.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7277 -82.8121 -100.0012 -12.7101 -17.8459 11.7255

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