GENERAL INFO

Title: 000020879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5
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: -662.987185313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7482 0.0531 -0.5306 2.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6995 -87.9351 -83.3117 -3.0518 -8.3207 3.5882

JOB |

Energies

Energy Value Units
SCF Done: -662.987162915 Eh
Zero-point correction 0.245001 Eh
Thermal correction to Energy 0.260231 Eh
Thermal correction to Enthalpy 0.261175 Eh
Thermal correction to Gibbs Free Energy 0.202525 Eh
Sum of electronic and zero-point Energies -662.742161 Eh
Sum of electronic and thermal Energies -662.726932 Eh
Sum of electronic and thermal Enthalpies -662.725988 Eh
Sum of electronic and thermal Free Energies -662.784638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7516 -0.1382 -0.4979 2.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3076 -86.4980 -84.3979 -5.0385 -7.7717 4.3252

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