GENERAL INFO

Title: 000004525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 4 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -684.699828613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7082 5.0934 3.1279 15.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3681 -102.0022 -102.1698 -18.7012 -4.0874 5.7183

JOB |

Energies

Energy Value Units
SCF Done: -684.699809693 Eh
Zero-point correction 0.275413 Eh
Thermal correction to Energy 0.293335 Eh
Thermal correction to Enthalpy 0.294279 Eh
Thermal correction to Gibbs Free Energy 0.226552 Eh
Sum of electronic and zero-point Energies -684.424397 Eh
Sum of electronic and thermal Energies -684.406474 Eh
Sum of electronic and thermal Enthalpies -684.405530 Eh
Sum of electronic and thermal Free Energies -684.473258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.9907 -6.0220 -2.5718 16.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7599 -103.6009 -102.4157 21.7936 2.6935 5.8612

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