GENERAL INFO

Title: 000255211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3
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: -553.543450142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8353 0.1463 -0.0248 1.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2665 -74.6582 -82.1232 7.1462 0.1205 0.4152

JOB |

Energies

Energy Value Units
SCF Done: -553.543451594 Eh
Zero-point correction 0.234645 Eh
Thermal correction to Energy 0.248107 Eh
Thermal correction to Enthalpy 0.249051 Eh
Thermal correction to Gibbs Free Energy 0.194296 Eh
Sum of electronic and zero-point Energies -553.308806 Eh
Sum of electronic and thermal Energies -553.295345 Eh
Sum of electronic and thermal Enthalpies -553.294400 Eh
Sum of electronic and thermal Free Energies -553.349156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8346 -0.1327 -0.0902 1.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8706 -74.7272 -82.0797 7.0846 1.0357 0.5852

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