GENERAL INFO

Title: 000265759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O
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: -816.534067799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6800 0.9905 4.2006 6.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0667 -104.9870 -102.2981 5.2932 -0.0696 -2.6531

JOB |

Energies

Energy Value Units
SCF Done: -816.534087152 Eh
Zero-point correction 0.305664 Eh
Thermal correction to Energy 0.325050 Eh
Thermal correction to Enthalpy 0.325995 Eh
Thermal correction to Gibbs Free Energy 0.256447 Eh
Sum of electronic and zero-point Energies -816.228424 Eh
Sum of electronic and thermal Energies -816.209037 Eh
Sum of electronic and thermal Enthalpies -816.208093 Eh
Sum of electronic and thermal Free Energies -816.277641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3009 4.6902 -0.1786 6.3662

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8740 -102.8234 -109.0953 -2.1902 -2.9805 -0.3364

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