GENERAL INFO

Title: 000004928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -740.509024847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1779 -3.3070 0.0282 3.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3150 -94.4762 -98.4020 7.2825 -0.1802 -0.0667

JOB |

Energies

Energy Value Units
SCF Done: -740.509041438 Eh
Zero-point correction 0.293930 Eh
Thermal correction to Energy 0.312192 Eh
Thermal correction to Enthalpy 0.313136 Eh
Thermal correction to Gibbs Free Energy 0.247034 Eh
Sum of electronic and zero-point Energies -740.215112 Eh
Sum of electronic and thermal Energies -740.196850 Eh
Sum of electronic and thermal Enthalpies -740.195906 Eh
Sum of electronic and thermal Free Energies -740.262008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5207 3.4707 0.0814 3.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1485 -97.3242 -98.3946 4.2825 0.4833 0.0762

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