GENERAL INFO

Title: 000267674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5O
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: -890.362372702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9874 -5.3015 -2.0283 5.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7343 -113.6456 -114.9796 -8.9002 -1.8528 1.1491

JOB |

Energies

Energy Value Units
SCF Done: -890.362375959 Eh
Zero-point correction 0.276109 Eh
Thermal correction to Energy 0.293879 Eh
Thermal correction to Enthalpy 0.294823 Eh
Thermal correction to Gibbs Free Energy 0.230087 Eh
Sum of electronic and zero-point Energies -890.086267 Eh
Sum of electronic and thermal Energies -890.068497 Eh
Sum of electronic and thermal Enthalpies -890.067553 Eh
Sum of electronic and thermal Free Energies -890.132289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0554 5.6052 0.8136 5.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0388 -113.3232 -115.3628 9.6066 0.8276 1.1820

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