GENERAL INFO

Title: 000019068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4
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: -569.572577424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4509 -2.6989 -0.9464 3.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4428 -74.1280 -76.6201 12.5903 3.9548 5.9724

JOB |

Energies

Energy Value Units
SCF Done: -569.572572065 Eh
Zero-point correction 0.224095 Eh
Thermal correction to Energy 0.237297 Eh
Thermal correction to Enthalpy 0.238241 Eh
Thermal correction to Gibbs Free Energy 0.183159 Eh
Sum of electronic and zero-point Energies -569.348477 Eh
Sum of electronic and thermal Energies -569.335276 Eh
Sum of electronic and thermal Enthalpies -569.334331 Eh
Sum of electronic and thermal Free Energies -569.389413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5252 -2.7129 -0.7734 3.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3222 -69.4039 -81.9510 -11.8267 -3.1196 -1.1932

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