GENERAL INFO

Title: 000152318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -855.851020920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0448 -4.1064 -1.5200 4.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3959 -93.6352 -118.0621 2.4098 -2.4762 -5.6914

JOB |

Energies

Energy Value Units
SCF Done: -855.850946274 Eh
Zero-point correction 0.336020 Eh
Thermal correction to Energy 0.355834 Eh
Thermal correction to Enthalpy 0.356778 Eh
Thermal correction to Gibbs Free Energy 0.285294 Eh
Sum of electronic and zero-point Energies -855.514926 Eh
Sum of electronic and thermal Energies -855.495113 Eh
Sum of electronic and thermal Enthalpies -855.494168 Eh
Sum of electronic and thermal Free Energies -855.565653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3719 4.0132 -1.7126 4.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5201 -93.3349 -118.7518 0.6828 1.8681 4.8015

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