GENERAL INFO

Title: 000048865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -776.094426563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1552 0.8786 -0.6830 5.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6882 -108.7904 -117.7962 2.3178 -6.2075 -13.9707

JOB |

Energies

Energy Value Units
SCF Done: -776.094388077 Eh
Zero-point correction 0.255056 Eh
Thermal correction to Energy 0.272117 Eh
Thermal correction to Enthalpy 0.273061 Eh
Thermal correction to Gibbs Free Energy 0.207951 Eh
Sum of electronic and zero-point Energies -775.839332 Eh
Sum of electronic and thermal Energies -775.822271 Eh
Sum of electronic and thermal Enthalpies -775.821327 Eh
Sum of electronic and thermal Free Energies -775.886437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6344 -1.4674 2.0442 5.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2740 -115.0679 -101.8428 22.6069 -2.5298 5.7454

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